International Joint Symposium on
Computational Science
March 3‐7, 2008

Institute of Technology Bandung and Kanazawa University

Incubation Center 1F, Seminar Room,
Kanazawa University

International Joint Symposium on Computational Science
March 3-7, 2008
Opening Ceremony: Afternoon, March 3
Part 1: Mathematics:

Morning, March 4

Part 2: Physics, Chemistry, Biology and Earth Science: Afternoon, March 4, March 6-7
Incubation Center 1F, Seminar Room, Kanazawa University-----------------------------------------Opening Ceremony
Monday, March 3
15:00 Koji Nakamura,
History of collaboration between Institute of Technology Bandung and Kanazawa University
15:10 Yujiro Hayashi, President of Kanazawa University
15:15 Djoko Santoso, Rector of Institute of Technology, Bandung

15:20-15:30 Break
15:30 Djoko Santoso, Rector of Institute of Technology, Bandung
16:15 Akhmaloka, Dean of the Faculty of Science, Institute Technology Bandung
17:00 End of opening ceremony------------Part 1 Program
Tuesday, March 4
Chair: Katsuyoshi Ohara
9:00 Opening
9:10 [4A1] Kenichi Kawagoe, On limits of the polynomial invariants of knots and links
9:40 [4A2] Tatsuro Ito, Algebraic combinatorics: a personal overview
10:10 [4A3] Paul Terwilliger, Tridiagonal pairs and the quantum affine algebra $U_q(\widehat{sl}_2)$

10:40--10:50 Break
Chair: Tatsuro Ito
10:50 [4A4] Atsushi Kasue, Compactifications of infinite graphs and p-Dirichlet energy
11:20 [4A5] Invited Talk
Edy T. Baskoro, Ramsey Numbers, Edge-Magic Total Labelings and Secret Sharing Schemes
12:00 End of morning session------------Part 2 Program
Tuesday, March 4
Chair: Masahide Sato
14:00 [4P1] Invited Talk:
Mahasena Putra, Population Synthesis of Cataclysmic Variable Stars
14:40 [4P2] Invited Talk:
Suprijadi, Heat flow control system using intelligence algorithm
15:20 end of session------------Thursday, March 6
Chair: Tatsuki Oda
9:30[6A1] Mineo Saito, Quantum Mechanical Simulation of Electronic Structuresof Defects in Carbon Materials
10:00 [6A2] Fumiyuki Ishii, First-principles Simulation of Ferroelectrics
10:30-10:40 Break

Chair: Masako Takasu
10:40 [6A3] Koji Nakamura, Long-term Dynamics of Insects Populations

under Different Climate Conditions in Indonesia
11:20 [6A4] Christopher Yanto, Beetle (Coleoptera) Assemblages at Four Different
Habitats in Mount Tangkuban Parahu Area, West Java-Indonesia
11:35 [6A5] Indah Trisnawati, Diversity and Structure of Above-ground Arthropod Assemblages
During the Restoration of Satoyama in Kanazawa, Japan
11:50 [6A6] Ida Kinasih, Composition and Structure of Litter and Soil MacrofaunaCommunities in Satoyama Region in Kanazawa, Japan
12:05 [6A7] Ramadhani Eka Putra, Changes of Local Pollination Ecology
during Restoration of Satoyama System
12:20- Lunch BreakAfternoon Session
Chair: Mineo Saito
14:00 [6P1] Kazue Tazaki and Siti Khodijah Chaerun,
Heavy oil spill accidents in Japan, Korea and Indonesia: International joint project between
Kanazawa University and Bandung Institute Technology.
14:40 [6P2] Invited Talk
Sukirno, The Research Road Map of Physics of Electronics and Materials, Research Group of ITB
15:20-15:40 Break

Chair: Fumiyuki Ishii
15:40 [6P3] Tatsuki Oda,
First-principles Molecular Dynamics Method with Noncollinear Magnetism
16:10 [6P4] Akihiko Hosokawa, Development of fully relativistic pseudopotentials andapplication to the sixth-row elements of the periodic table
16:25 [6P5] Masahito Tsujikawa, Electronic structures and magnetic anisotropies

of thin iron films on platinum surfaces
16:40 End of Session----------------Friday, March 7
Chair: Acep Purqon
9:30 [7A1] Masahide Sato, Instabilities of Steps on a Vicinal Face
10:00 [7A2] Shinichi Miura, Chemical Processes in the Superfluid Helium
10:30-10:50 Break

Chair: Shinichi Miura
10:50 [7A3] Kiyoshi Nishikawa, Reviews on the quantum control of molecular system
11:20- [7A4] Acep Purqon, Measuring Disordered degree in Shape Fluctuation of
Few Correlated Phospholipids
11:35 [7A5] Noriyoshi Ohta, Brownian Dynamics Simulation of Polyimide Gel
11:50- Lunch BreakAfternoon session:
Chair Kiyoshi Nishikawa
14:00 [7P1] Invited Talk
Muhamad A. Martoprawiro, Ab initio Quantum Chemical Study of the Thermal Decomposition of
Aromatic Substituted N-acylhydrazones and N-thioacylhydrazones
14:40 [7P2] Kazunaka Endo, Spectral Simulation of Carbon Allotropes
15:10 [7P3] Tomonori Ida, Theoretical Auger spectra of molecule by two-electron propagator method
15:40 End of session

4A1
On limits of the polynomial invariants of knots and links
Kenichi Kawagoe
After Kashaev’s experimental conﬁrmation [2], it seems that there is a connection with the colored Jones
polynomial for a knot K and certain geometric invariants of K. Let JN (L; q) be the colored Jones polynomialsof associated with the N -dimensional irreducible representation of √the quantum group Uq (sl(2, C)). JN (L; q)
is normalized by 1 for a trivial knot. We set JN (K) = JN (K; exp N−1 π). Then, for any hyperbolic knot K,
the following conjecture is suggested.
Conjecture 1 (Volume Conjecture).
| log JN (K)|= vol(S3 \ K).
N →∞
N
lim

This equality is very mysterious because the left hand side only depends on the topological structure, but
the right hand side only depend on the hyperbolic structure. This conjecture is conﬁrmed by some examples[2] [3] [4].
In this talk, for the Figure-eight knot and the Whitehead link, we study the volume conjecture by the
HOMFLY polynomial [1] instead of the Jones polynomial. The HOMFLY polynomial H(K; a, q) is a twovariable extension of the Jones polynomial. We obtain the colored Jones polynomial from the HOMFLY
polynomial by JN (K; q) = H2,N (K; q 2 , q) = H(K; q 2 , q). (The original deﬁnition of the Jones polynomial
corresponds to N = 2.) For the Figure-eight knot 41 , we rigously obtain the following theorem.
Theorem 2.
| log HM,N (41 )|
2
≤
N →∞
N
π

0 ≤ lim∫ 65 πlog 2 sin x dx.
16π

For the Whitehead link, we observe similar asympotic behavior in the case of the Figure-eight knot.

References[1] P. Freyd, D. Yetter, J. Hoste, W. B. R. Lickorish, K. Millett and A. Ocneanu, A new polynomial
invariant of knots and links, Bull. Amer. Math. Soc. (N.S.) 12 (1985), no. 2, 239–246.
[2] R. M. Kashaev, The hyperbolic volume of knots from the quantum dilogarithm, Lett. Math. Phys. 39(1997), no. 3, 269–275.
[3] R. M. Kashaev and O. Tirkkonen, A proof of the volume conjecture on torus knots, J. Math. Sci. (N.
Y.) 115 (2003), no. 1, 2033–2036.
[4] H. Murakam, J. Murakam, M. Okamoto, T. Takata and Y. Yokota, Kashaev’s conjecture and the ChernSimons invariants of knots and links, Experiment. Math. 11 (2002), no. 3, 427–435.

1

4A2

Algebraic combinatorics:
a personal overview
Tatsuro Ito
Abstract
I will give a personal overview of algebraic combinatorics. Algebraic combinatorics is a relatively young area, which took its present
form in the middle of the 1970’s during the efforts culminating in thecomplete classification of finite simple groups. Algebraic combinatorics is often called ‘group theory without groups’, accommodating awider range of mathematical symmetries. Lately, this area has beendeveloping rapidly, interacting with many other branches of mathematics such as low dimensional topology, mathematical physics, lattices, modular forms, operator algebras and random walks.

1

4A3

Tridiagonal pairs and the quantumb 2)
affine algebra Uq (slTatsuro Ito and Paul Terwilliger
Abstract
Let K denote a field, and let V denote a vector space over K withfinite positive dimension. We consider a pair of linear transformations
A : V → V and B : V → V which satisfy the following two conditions:
1. There exists a basis for V with respect to which the matrix representing A is irreducible tridiagonal and the matrix representing
B is diagonal.
2. There exists a basis for V with respect to which the matrix representing A is diagonal and the matrix representing B is irreducible
tridiagonal.
We call such a pair a Leonard pair on V . In this talk we discuss a mild
generalization of a Leonard pair known as a tridiagonal pair. Tridiagonal pairs arise naturally in the theory of Q-polynomial distance-regulargraphs. We show how certain tridiagonal pairs give modules for theb 2 ).
quantum affine algebra Uq (sl14A4Compactifications of infinite graphs and p-Dirichlet energy
Atsushi KASUE
Department of Mathematics, Kanazawa University

In this talk, we consider a connected, locally finite graph G = (V, E) with vertex set V
and edge set E, and discuss some geometric and potential theoretic properties of the graph.
When a positive function r on E is given, we are able to define a distance dr on V byassigning a pair of points x, y ∈ V the infimum of the length of curves joining them, where
each edge e ∈ E is of length r(e). For the case: r = 1, the distance is called the graphdistance of G.
There are a variety of compactifications of G. In fact, let Φ be a family of bounded
functions on V , then there exists a (up to canonical homeomorphism) compact Hausdorff
space CΦ (G) with the following properties: (1) V is embedded in CΦ (G) as an open and dense
subset; (2) every function of Φ extends to a continuous function on CΦ (G); (3) the extended
functions separate the points of the boundary ∂CΦ (G) = CΦ (G)\V . We remark that if Φ ⊂ Ψ,
then tehre is a canonical continuous map of CΨ (G) onto CΦ (G)We are interested in families as follows: (i) the space E(G) of bounded functions on V
that are locally constant outside a compact subset of V (the compactification is called theend compactification of G, denoted by CE (G)); (ii) the space BL(G, r) of bounded Lipschitz
functions with respect to the distance dr ; (iii) the p-Dirichlet space of G, L1,p (G), consistingof functions on V with finite p-energy, where an exponent p ∈ (1, +∞). The closure of
the subspace of finitely supported functions in L1,p (G) will be denoted by L1,p0 (G). The
1,pcompactification associated with L (G) is called the p-Royden compactification of G anddenoted by <p (G). There is an important part of the Royden p-boundary ∂<p (G) \ V , called
the p-harmonic boundary, which is defined by ∆p (G) = {x ∈ ∂<p (G) | f (x) = 0, ∀f ∈L1,p
We note that E(G) ⊂ L1,p (G) for any p, and BL(G, r) ⊂ L1,p (G) if r is p-summable
0 (G)}.
P( i.e., e∈E r(e)p < +∞).
Given p ∈ (1, +∞) and a subfamily Φ of L1,p (G), the identity map i of V extends toa surjective continuous map I : ∂<p (G) → ∂CΦ (G). Suppose the p-harmonic boundary is
not empty, that is, G is not p-parabolic. Then we can show that the Dirichlet problem forp-Laplacian is solvable on ∆p (G, Φ) = I(∆p (G)), namely, for any continuous function u on∆p (G, Φ), there exists a unique p-harmonic function H on V such that limx∈V →ξ H(x) = u(ξ)
for any ξ ∈ ∆p (G, Φ).
We remark that if G satisfies the strong isoperimetric inequality, then G is not p-parabolicand ∂<p (G) = ∆p (G) for all p ∈ (1, +∞), so that in this case, the Dirichlet problem is solvableon the boundary ∂CΦ (G); but it may occur that ∂CΦ (G) consists of a single point, even though∆p (G) is nontrivial.

1

4A5
Ramsey Numbers, Edge-Magic Total Labelings and Secret
Sharing Schemes
Edy Tri Baskoro
Combinatorial Mathematics Research Group
Faculty of Mathematics and Natural Sciences
Institut Teknologi Bandung (ITB)
Jalan Ganesa 10 Bandung 40132 Indonesia
Email: ebaskoro@math.itb.ac.id

Ramsey theory was initially studied in the context of the problem of finding a regular procedure to determine the consistency of any given logical formula (1928).
The theory became famous after Paul Erdös and George Szekeres (1935) applied
it in graph theory. The idea behind Ramsey number is basically as follows. Forgraphs G and H, the notation of F → (G, H) denotes that in any 2-coloring on
the edges of graph F there exists a mono-color G or H in F . A (graph) Ramsey
number R(G, H) is min{n|Kn → (G, H)}. Let R(G, H) := {F |F → (G, H) andF \e 6→ (G, H) for any edge e}. The graph F ∈ R(G, H) is called a Ramsey(G, H)-minimal graph. The determination of Ramsey numbers R(G, H) has beenstudied for various combinations of graphs G and H. However, there is no generalformula of R(G, H) for all G and H. In fact, the value of R(G, H) depends heavily
on the structures of G and H.
In this talk, we shall discuss the recent progress on the Ramsey numbers of wheels
versus other graphs, as well as their disjoint unions. We are also interested incharacterizing and enumerating all Ramsey-minimal graphs in R(G, H) for simple graphs G and H.
An edge-magic total labeling on graph G(V, E) with p vertices and q edges isa bijection λ : V (G) ∪ E(G) → {1, 2, · · · , p + q} so that there exists integer ksatisfying
λ(x) + λ(xy) + λ(y) = k,for each edge xy. The notion of edge-magic total labeling was firstly introduced by
Sedláček (1963), and formulated by Kotzig and Rosa (1970). Deciding whether
a given graph possesses an edge-magic total labeling or not is an NP-complete
problem. Therefore, the study of determining this property for a particular classof graphs cannot be avoided.
In this talk, we investigate such labeling applied to some classes of graphs. We
also investigate the critical sets of edge-magic labelings on some particular graphs,
especially star, and the application on secret sharing scheme.
Acknowledgement
This research was partially done under the support of the Riset Internasional ITB
year 2008.

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4P1
Population Synthesis of Cataclysmic Variable Stars
Putra Mahasena
Astronomy Research Division, Faculty of Mathematics and Natural Sciences,
Institute of Technology Bandung, Jl. Ganesa 10, Bandung 40132, Indonesia
e-mail : mahasena@as.itb.ac.id
Abstract
A cataclysmic variable (CV) “star” is a system consisting of a white dwarf accreting mass froma companion star (late type, low mass). CVs are very interesting objects both from observational
and theoretical point of view. The accretion processes in CVs have led to the development ofaccretion disk theories, after astronomers succeeded in interpreting puzzling observational data.
From the point of view of stellar evolution, CVs are also very interesting objects, since theirobservables can be utilized to put constraints on the proposed scenarios of their formation. In
this work, we report our attempt to perform a population synthesis of CVs. We use Monte Carlo
method to choose initial parameters of the progenitor binaries, and calculate the necessary
evolutions directly. There are parameters, some are in the evolution code and some areassociated with the chosen scenario, that have to be fixed. At post common-envelope stage, wefind a double peaked distribution of white dwarf masses and a distribution of λ (a quantity
describing the structure of the primary star at the onset of the common envelope evolution) thatis different from the often assumed value in the literature.

4P2
Heat flow control system using intelligence algorithm
Suprijadi1,2), A. Ramaniya2) and M.T. Nurdaiman2)
Research Group in Theoretical High Energy Physics and Instrumentation2)Department of Physics
Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung
JL. Ganesha No.10, Bandung 40132, Indonesia
e‐mail : 1)supri@fi.itb.ac.id

1)

Abstract
Automatic control is becoming more and more important in this age of
automation. The duty of control engineering is to bring these parameters tocertain pre‐defined values (set point), and to maintain them constant against all
disturbing influences. During the past decade, electronic control unit has started
to replace mechanical control unit, since it was believed to have a better
performance and much simpler to design. Despite its rapid development, control
system is still the biggest problem in all fields. This was caused because thedifficulty level of a control system will increased according to the difficulty tosolve a problem. The merge of control system with artificial intelligence was a
method to simplify the difficulty level of designing a control system.
Many methods were proposed in artificial intelligence, Fuzzy Logic and expert
system were popular choice. The methods are practical alternative for a varietyof challenging control applications since it provides a convenient method forconstructing nonlinear controllers via the use of heuristic information. On theother hand, heat flow is play an important role in several field, such as in healthand medical problem, chemical industry, transportation engine or in our home.
In this paper, the simulation of fuel flow control system in an engine aircraft
using fuzzy logic and application of expert system in control heat transfer inisolated room were reported.
Keywords :Heat transfer, fuzzy logic, expert system

6A1
Quantum Mechanical Simulation of Electronic Structures ofDefects in Carbon Materials
Mineo Saito, Tomifumi Hashi、Keisuke Sawada and Fumiyuki Ishii
Division of Mathematical and Physical Science, Graduate School of Natural Scienceand Technology, Kanazawa University, Kakuma, Kanazawa 920-1192, Japan.
m-saito@cphys.s.kanazawa-u.ac.jp
Drastic changes of almost all the fields in modern societies such as politics, economics andeducation originate from development of information technology. This technology is based on
semiconductor technology that was initiated from discovery of transistor effects in 40’s in the USA
and has been developed by downsizing of semiconductor devices. However, so called Moore’s law
describing the fact that the transistor density in integrated circuits increases approximately double
every two years suffers breakdown. Therefore nanotechnology that will replace the semiconductor
technology attracts wide interests and is expected to be realized by using carbon nanotubes that was
discovered in early 90’s in Japan [1].
In these days, carbon nanotubes and graphene are extensively studied and prototypes of devices
by use of these carbon materials are proposed by many groups. To realize carbon nanodevices,
control of defects is crucially important. However, compared with the study in the field ofsemiconductors, the study of defects in carbon materials is still insufficient.
Computer simulations on the basis of quantum mechanics are necessary in the field of
nanotechnology. In this paper, we perform quantum-mechanical electronic-structure calculations on
defects in carbon materials. We have used two open codes、PHASE[2] and OpenMX[3].
We first study the most fundamental defects, vacancies (hole of atoms) and adatom (adsorbed
atom). As for vacancies, hexavacancy having six-atom holes was expected to be stable, thus 6 is
assigned to the magic number[4]. Considering atomic relaxation, we find that five-member rings areformed in all-size vacancies and that 2,4, and 6 are magic numbers. Then we expect that thesevacancies are detected under some experimental conditions. The adatom dimmer also forms two
pentagons and is very stable.Therefore, this defect is expected detected under the condition that
adatom migrates.
We also study the graphene nanoribon which was found to show antiferromagnetism. We
examine carrier doping effects and find that either electron doping or hole doping induces theferromagnetism, therefore we demonstrate that the magnetic character of carbon materials can becontrolled by means of carrier doping.

References[1] S. Iijima, Nature 377 (1995) 46.
[2] http://www.rss21.iis.u-tokyo.ac.jp[3] http://www.openmx-square.org/[4] Z. Tang, M. Hasegawa, T. Shimamura, Y. Nagai, T. Chiba, Y. Kawazoe, M. Takenaka, E.
Kuramoto, and T. Iwata: Phys. Rev. Lett. 82 (1999) 2532.

6A2
First-Principles Simulation of Ferroelectrics
Fumiyuki Ishii
Graduate School of Natural Science and Technology, Kanazawa University, Kanazawa,
920-1192, JapanThe research on ferroelectric materials has been increasingly motivated by both basic
scientific concerns and potential or practical applications over a wide variety of electronics andoptics: nonvolatile memories, piezoelectric transducers/actuators, pyroelectric sensors, highperformance gate insulators in field-effect transistors, nonlinear optics and so on. Therefore,
coexisting of ferroelectricity and other novel functionality in materials would be quite importantfor new-type electronic and photonic devices of great current interest.
The recent observation of magnetoelectric (ME) effect in multiferroics with spiral or canted
spin structure provides a novel approach to the mutual control of magnetization and electric
polarization. Despite extensive experimental and theoretical studies, the origin of electric
polarization remains still a controversial issue.
We have performed the first-principles calculations of electric polarization using Berryphase approach in several multiferroics with non-collinear magnetic structures. We found two
possible mechanism of electric polarization induced by noncollinearity of spin instead of atomic
displacement. One is spin-orbit origin of electronic polarization with spiral spin structure andthe other is the change of Born effective charges with spin canting. In both cases, though there
is still inversion symmetry in nuclear coordinate system, finite electric polarization can beobtained. These mechanisms are crucial to understand the magnetically driven ferroelectricity
and ME effect, induction of electric polarization by a magnetic field.
This work was done in collaboration with K. Sawada, T. Ozaki, N. Nagaosa, and K. Terakura.

6A3Long-term Dynamics of Insects Populations
under Different Climate Conditions in Indonesia
Koji Nakamura
Division of Biodiversity, Institute of Nature and Environment Technology, Kanazawa University
andLaboratory of Ecology, Faculty of Science, Kanazawa University,
Kakuma, Kanazawa 920-1192, Japan.
koji@kenroku.kanazawa-u.ac.jp
Since early 1980's, I have been involved in a series of Indonesia-Japan joint projects in which
many researchers and students from various universities and institutions from both countries
participated. In this opportunity, I will present some of my experience and research inIndonesia.
Indonesia has environmental conditions that are extremely diversified both physicallyand biologically. It has wide areas of tropical rainforest that harbor the world's richest and mostdiverse fauna and flora. Going eastwards from central Java to the Lesser Sunda Islands,
however, the rainfall decreases and becomes distinctly seasonal, and vegetation changes
correspondingly. Although air temperature is very constant in tropical environments, temporalfluctuation of rainfall is no more stable than that in temperate zones. In Indonesia, moreover, El
Niño brings drier seasons and has occurred at an average interval of 4-5 years, but its
periodicity and intensity have greatly changed from time to time. In recent decades, the impactof severe droughts associated with the 1982-1983 and 1997-1998 El Niños were extremely
strong.
Since 1990, we have studied population dynamics of the phytophagous lady beetles,
Epilachna vigintioctopunctata, E. enneasticta and E. sp. 3 (aff. emarginata), (Coleoptera:
Epilachninae) on Padang, Sukarami (West Sumatra), Bogor (West Java) and Purwodadi (East Java),
Indonesia. These sites have distinctly different climate conditions, e.g. Padang has a typical tropicalrainforest climate without a clear alternation of wet and dry seasons, while Purwodadi has a strong
dry season of 6-7 months. We have conducted the censuses with 3-7 day intervals, including markrecapture of beetles and construction of life tables for up to 9 consecutive years in order to clarify
the seasonal change in abundance and mortality of the populations. In most populations, adult
number changed largely with the formation of high peaks from time to time at intervals of 6-12
months. Their increase or decrease was gradual, progressing 3-5 months. Even under conditions
with sufficient amount of rainfall in Padang, Sukarami and Bogor, oviposition intensity, number ofthe following immature stages and, as a result, adult emergence frequently showed discrete peaks at
a fixed interval. This “generation cycles” were especially clear during the phase of population
increase. There was no simple relationship between the seasonality of rainfall and that of the beetle
populations. We also discussed the impacts of the strong droughts in 1994 and 1997-1998 caused by
El Nino, and the degree of synchronization in the trends of the populations among the adjacentstudy sites.

References[1] T. Inue et al., J. Biosciences 18 (1993) 425-455.
[2] K. Nakamura and H. Katakura eds. Tropics (2001, Special issue) 313-507.

6A4
Beetle (Coleoptera) Assemblages at Four Different Habitats inMount Tangkuban Parahu Area, West Java-Indonesia
Christopher Yanto1,2 and Tati S.S. Subahar1
1

Ecology and Biosystematic Research Group, School of Life Science And Technology,
Institut Teknologi Bandung, Ganesha No. 10 Bandung 40132, Indonesia
2
Laboratory of Ecology, Faculty of Science, Kanazawa University, Kanazawa 920,
Japan
chriswebyan@gmail.com

Habitat modification has been a common problem these days especially in developing
countries such as Indonesia, where habitat modification from natural forest to
production forest or to agriculture area is common. Habitat modification can alterspecies composition and community structure including insect groups. Suchmodification also occurs in Mount Tangkuban Parahu (MTP) area, one of the natural
reserves and active volcanic mountain in West Java, Indonesia.
Coleoptera or beetle is oftern considered as an ecological indicator for habitat
modification both in tropical and temperate area. Beetle mostly from Carabidae
family has been used as ecological indicator in temperate area; however, it is still
difficult to decide the most appropriate group of Beetle that serves as a potential
ecological indicator in tropical region [1–4] include in mountainous tropical area such
as MTP.
Beetle assemblages at four different habitats of MTP were investigated from
April to September 2004. Sampling was carried out at four different types of habitat
represented by several dominant types, i.e. Vaccinium forest, mixed forest, pine
forest, and post-agricultural area, of plant community. Specimens were collectedusing four different kinds of traps following sampling methods of DIWPA (Diversitas
for Western Pacific Area) for IBOY (International Biodiversity Observation Year)program [5] and analyzed down to the morphospecies level. The results showed thatspecies composition of coleoptera differed at each habitat. Mixed forest was the mostdiverse with 252 species, followed by pine forest (178 species), Vaccinium forest (90species) and post-agricultural area (76 species). In addition, many singleton species
were found at each sampling site.
References[1] Irmler, U., Agriculture, Ecosystem and Environment., 98 (2003) 141.
[2] Castillo, J.V. and Wagner, M.R., Environ. Entomol., 31 (2002) 242.
[3] Lawton, J.H., Bignell, D.E., Bolton, B., Bloemers, G.F., Eggleton, P., Hammond,
P.M., Hodda, M., Holt, R.D., Larsen, T.B., Mawdsley, N.A., Stork, N.E., Srivastava,
D.S. and Watt, A.D., Nature., 391 (1998) 72.
[4] Basset, Y., Mavoungou, J.F., Mikissa, J.B., Missa, O., Miller, S.E., Kitching, R.L.
and Alonso, A., Biodiversity and Conservation., 13 (2004) 709.
[5] Stork, N. and Nakasizuka, T., Biodiversity research methods: IBOY in Western
Pacific and Asia, Kyoto University Press., (2000) 32–35, 43–62.

6A5
Diversity and Structure of Above-ground Arthropod Assemblages
During the Restoration of Satoyama in Kanazawa, Japan
Indah Trisnawati 1), Koji Nakamura 2)
1) Laboratory of Ecology, Graduate School of Science and Technology, Kanazawa
University, Kakuma, Kanazawa, 920-1192, Japan. E-mail: indah@stu.kanazawa-u.ac.jp
2) Division of Biodiversity, Institute of Nature and Environmental Technology,
Kanazawa University, Kanazawa, 920-1192, Japan.
In Japan, much attention has recently been paid to the importance of “satoyama”, thetraditional rural landscapes, in biodiversity conservation. Since 1960s' many satoyama areasin Japan have been destroyed and/or abandoned and left unmanaged resulting in the loss of
biodiversity [1]. In the satoyama area surrounding Kanazawa University, many studies havebeen done on biodiversity, especially insects, and ecological relationships between organisms
such as pollination and seed dispersal [2]. Above-ground insects are prevalent in all habitats
and variable in ecological guilds, which make them good indicators for quantitative
biodiversity evaluation, showing habitat quality [3].
In this study, we analyzed the arthropod samples at higher taxonomic level as asurrogate for biodiversity at the lower taxonomic level (species level). We adopted higher
taxonomic level assessment as a rapid procedure to evaluate habitat heterogeneity in satoyama.
Above-ground arthropods were collected monthly using window traps from June toNovember in 2005 and 2006 from ground and upper (5-15m) levels at nine sampling sites inthe satoyama area in Kakuma Campus of Kanazawa University, Kanazawa. Out of nine, fivesites were in forested areas, while four were in restored areas in a small cultivated valley.
We found that Diptera was the predominant order at upper and ground levels, whileother dominant “flying” orders dominated the Window trap samples. Multivariate analysis offaunal composition at order level allowed the distinction of different habitat groups atdifferent levels (strata), and distinguishes the orders into “cultivated valley” and“non-wetland/forest” orders. The “forest” orders were more aggregated compactly among thesites than the “cultivated valley” orders. Low similarity among sites in cultivated valley was
detected between years at ground level. Management practices in cultivated valley may becontributed to the changes and preference of some orders in the particular sites.
References[1] Kato, M .2001. Global Environ. Res. 5: 2 (2001) 135-149.
[2] Nakamura, K. et al., In: "Past, present and future environments of Pan-Japan Sea Region".
2006. 605 pp. 510-546. Maruzen Co.Ltd.
[3] Duelli, P., et al., Biodiversity evaluation in agricultural landscapes: above-ground insects.
Agric. Ecosyst. Environ. 74 (1999) : 33-64

6A6
Composition and Structure of Litter and Soil Macrofauna Communities
in Satoyama Region in Kanazawa, Japan
Ida Kinasih1, Koji Nakamura2
1
Graduate School of Natural Science and Technology, Kanazawa University, Kanazawa
920-1192, Ishikawa, Japan
2
Institute of Nature and Environmental Technology, Kanazawa University, Kanazawa
920-1192, Ishikawa, JapanThe Satoyama system has been proposed as the future Japan LandscapeManagement that encourages the harmonic interaction between human and its
environment. This system with its mosaic habitat is believed to be able to conserving
the biodiversity in the term of species richness and ecological processes.
Within a heterogeneous land-use system, like Satoyama, the different plant species andsoil management may lead to different living condition to litter and soil fauna. Thisfauna are important to many ecosystem processes, such as decomposition, nutrient
cycling, and maintaining biological, chemical, and physical character of the soil
ecosystem [1,2].
We surveyed the soil macrofauna species composition on a Satoyama Region in
Kitadan Valley and Kakuma Forest (South East of Kanazawa City, Ishikawa, Japan).
The Kakuma Forest mainly consisted of deciduous broad leaved trees which werepredominated by two oak species, Quercus serrata and Q. variabilis and patches ofplantations of Japanese cedar (sugi) Cryptomeria japonica and moso bamboo
Phyllostachys sp. Terraced paddies in Kitadan, a small valley (0.5 ha) have been
restored gradually by local volunteers for nature education and biodiversity research
since 2002.
Arthropod was the most abundance macrofauna, with Formicidae as major taxa,
found in study site. All sampling site that represented the habitat mosaics in Satoyamasystem showed no differences on total number of soil and litter fauna among them.
However, some taxas showed preference to certain habitat type and can be divided into
several distinctive groups with specific environmental condition.
From all four physical factors observed, only soil temperature had the influence tosoil and litter macrofauna. Even thought not strongly effect the distribution andcomposition of soil and litter macrofauna, amount litter and humidity provide a limiting
factor for Isopoda and Tubificida. On the other hand traditional paddy cultivation mightprovide benefit for some important soil decomposer like earthworm.
References[1] Dindal, Daniel L. 1990. Soil Biology Guide. John Wiley & Sons, Inc.
[2] Frouz, J., B. Keplin, V. Pizl, K. Tajovsky, J. Stary, A. Lukesova, A. Novakova, V.
Balik, L. Hanel, J. Materna, C. Duker, J. Chalupsky, J. Rusek, and T. Heinkele.
Ecol. Eng. 17 (2001) 275-284.

6A7
Changes of Local Pollination Ecology during Restoration of Satoyama System
Ramadhani Eka Putra1 and Koji Nakamura1,2
1

Laboratory of Ecology, Graduate School of Natural Science and Technology, Kanazawa
University, Kakuma, Kanazawa 920-1192, Japan.
2
Institut of Nature and Environment Technology Kanazawa University, Kakuma, Kanazawa 9201192, Japan.

Human have changed almost all earth landscape for fulfilling their need in natural resources.
Increase in the human needs accelerate the rate of change by great amount which caused problems
with environment and all the life systems in it. Realizing this condition, recently the effort torestore the degraded environment has been attracted more attention worldwide. Among all themethods to restore previous condition is using the traditional landscape management.
Before the industrialization of agriculture, Japan had developed a unique landscape management
called Satoyama. Satoyama itself is a buffer zone between the wild forests and the settledcommunities. This established an area where people lived in intimate contact with nature. In thissystem bamboo forests, secondary forests, and small patches of grassland created an integrated
landscape with plantations, irrigated ponds, irrigation channels, and agriculture area [1].The
environmental patchinessof this system provide many beneficial functions not only for human but
also to plants and animals inside it as have been investigated by some groups [2,3].
The benefit of this system not only to plants and animals inside it but also the life system that
produced by the interaction of both. In order to assess the benefit and progress of restoration, weused pollination system as our study subject. Pollination by animals is ubiquitous in terrestrial
habitat involving about 67% of flowering plant species and involving a high diversity of insect
species. Thus, this type of plant-animal relationship may also act as a good bio-indicator for the
successful of habitat managementas suggested by other groups who work on other restoration
project [4]. The study was conducted in small valley inside of Kanazawa University Satoyamasystem, called Kitadan Valley, which a 30-years old abandoned Satoyama paddy field. The
restoration work was started at 2003 by reinstate the traditional paddy cultivation
In this talk, we present our result on the investigation of pollination system during our four years
study. We discuss the seasonal changes of abundance and richness in flower visiting insects and its
visited flower species during restoration. From the data of richness and abundance of flower
visiting insects we discuss the diversity and evenness of each insect orders in relation to thestability of community. Finally, we discuss the changes of flower preference and its relation withthe changes in abundance of some dominant flower visiting insects.
References[1] Kobori, H. and R. Primack. Ambio, 32(2003) 307-311.
[2] Mukai, Y., N. Baba, and M. Ishii. Journal of Insect Conservation, 9(2005)121-129.
[3] Ohwaki, A., S. Tanabe, and K. Nakamura (2007). Biodiversity and Conservation, 16(2007)1521-1539.
[4] Forup, M. L., K. S. E. Henson, P. G. Craze and J. Memmott. Journal of Applied Ecology
(2007) doi: 10.1111/j.1365-2664.2007.01390.x

6P1
Heavy oil spill accidents in Japan, Korea and Indonesia:
International joint project between Kanazawa University
and Bandung Institute Technology
Kazue Tazaki
Graduate School of Natural Science and Technology, Kanazawa University, Kanazawa, Japanand Siti Khodijah Chaerun
School of Life Sciences and Technology, Research Division of Microbiology,
Bandung Institute of Technology, Indonesia
The oil spill accident occurred when a Hong Kong-registered supertanker (Hebei Spirit) was
rammed by a South Korean-owned barge that came unmoored from its tugboat in rough seas about 10
km off Mallipo Beach at Taean Peninsula, South Korea. The 3 kinds of oil spill accidents started at
7:00 on December 7th, 2007, when a tanker collided with a barge, and blackened once-scenic beachalong South Korea’s western coast, about 150km, southwest of Seoul. A total of 12,547 kl of bothheavy oil and crude oil gushed into the ocean, more than twice as much as in South Korea’s previous
worst spill, in 1995. Local residents worked with about 8,800 peoples of volunteers, civil servants,
police officers and military personnel, were engaged in the effort to clear away oil on the region’sshores. The seafood, oyster farms and tourism industries in the Taean region have been devastated. Oilblanketed the sand of Mallipo Beach and the rocks of Euhang Beach at Taean Peninsula, South Korea,
were studied on January 5-6th 2008, just after one month of the accident. Residents wore overalls, used
shovels, buckets, adsorption mats, tatters, oil fences, hand-made adsorption roller, heated water at 5070 washing bath, and high-pressured nozzle to clean up the oil muck. The purification of oil on thesand beach was made so quickly within one month in sandy Mallipo Beach, whereas abundant oil
drops between rocks with oil slick on the seawater surface on the rocky beach in Euhang Beach still
remain. The oil-contaminated hazard map by Marine Environmental Risk Assessment Research
Division, Korea Ocean Research and Development Institute, Korea, reported on December 18-19th,
2007. In this study, on-site surveys for checking and observing the oiling condition have started on
January 5-6th 2008 one month after the spill at Mallipo Beach and Euhang Beach. Compared with
common natural seawater (pH 8.2-8.3; EC 37.5-45.5 mS/cm) of the Sea of Japan (East Sea), the valuesof pH and EC in two places indicated that the bioremediation process of oil took place under neutral
conditions (pH 7.2-7.4; EC 26.1-43.9 mS/cm). The analytical data of volatile aromatic hydrocarbon
concentrations for 0.5 ?/min at two beaches indicated that the concentration of toluene is quite higher in
the atmosphere than that of C typed heavy oil from the Nakhodka tanker in January 1997 in Japan.
Because the origin of oils is different between crude oil and heavy oil. The both of oils in Korea andJapan accidents contain high S element associated with Si characteristics.we must find new defensive
measure systems which are safe, low cost, easy, and sustainable by using local natural materials, suchas soils and clays.

6P2
The Research Road Map of Physics of Electronics and Materials, Research Group of ITB
SukirnoThe Physics of Electronics and Materials

Abstract
The research Road Map of Physics of Electronics and Materials consists of Functional Materials andFunctional Devices. The first is divided into amorphous materials, µ/poly/single crystalline materials,
nano‐materials (included nano‐particle and nano‐catalyst), higk K materials, III‐V compound
semiconductors, Diluted Magnetic Semiconductor as well as oxide and superconductor materials. The
second is divided into the following: Amorphous Solar Cell, Sensor and Photodetector, FET,MOSFET/HEMT/TFT, TEFLED/Laser Diode, Fuel Cells and Single Electron Devices.
In our Research Group, we have at least 4 (four) reactor systems i.e: PECVD (Plasma Enhanced Chemical
Vapor Deposition), MOCVD (Metal‐Organic CVD), PVD (Physical Vapor Deposition which includes PLAD
(Pulse Laser Assisted Deposition) and Un‐balanced Magnetron Sputtering System) as well as Photo‐CVD.
In term of theoretical and simulation aspects, we also conduct the research on electronic scattering,
distribution of electronic and hole carriers for carbon materials, mechanism of tunneling current,
simulation of electronic and opto‐electronic devices as well as simulation for mechanism of fluid
dynamics in the reactor chambers.
In this presentation, we will present the current topics of our group on calculation and simulation results
on mechanism of fluid dynamics in the reactor chambers and also on electronic scattering, distributionof electronic and hole carriers for carbon materials, mechanism of tunneling current, simulation ofelectronic and opto‐electronic devices.

6P3
First-principles molecular dynamics method with noncollinear
magnetism
T. OdaGraduate School of Natural Science and Technology, Kanazawa University,
Kakuma-machi, Kanazawa 920-1192.
In our progresses, noncollinear magnetism has been available for simulating a magnetic systemwith using an idea based on the Car-Parrinello molecular dynamics [1,2]. The new scheme wasdeveloped in a pseudopotential plane wave method, associated with two-component spinor wave
functions. In this method, the direction of the magnetization is a continuous variable of position. It
allows us to relax the atomic and magnetic structures simultaneously and self-consistently. I willaddress an application to small Fe clusters and their oxide ones and then, an application to a systemof liquid oxygen [3,4]. In the latter, performing the molecular dynamics, both magnetic andstructural correlation could be observed simultaneously, as well as the atomic structure factor andthe magnetic structure factor were found to agree well with those of experimental counterparts.
The noncollinear scheme with two-component spinor easily allows us to introduce spin-orbit
interaction (SOI) in our simulation code. The SOI which results from relativistic effects isimportant for materials having heavy elements. We have developed ultrasoft pseudopotentials(USPPs) which include fully relativistic effects and applied them, first of all, to some fcc bulks andthen, the magnetic materials which has a large magnetic anisotropy [5].
[1] R. Car and M. Parrinello, Phys. Rev. Lett., 55 (1985) 2471.
[2] T. Oda, A. Pasquarello, and R. Car, Phys. Rev. Lett., 80 (1998) 3622.
[3] T. Oda and A. Pasquarello, Phys. Rev. Lett., 89 (2002) 197204.
[4] T. Oda and A. Pasquarello, Phys. Rev. B, 70 (2004) 134402.
[5] T. Oda and A. Hosokawa, Phys. Rev. B, 72 (2005) 224428.

6P4Development of fully relativistic pseudopotentials andapplication to the sixth-row elements of the periodic table
A. Hosokawa and T. Oda
Graduate School of Natural Science and Technology, Kanazawa University,
Kakuma, Kanazawa 920-1192.
In the system having heavy element or magnetic one, relativistic effects on electron motion areimportant for material properties. We have developed a ultrasoft pseudopotential (USPP) which
includes fully relativistic effects. In the generation process, a Dirac-type equation is solved insteadof a Schrodinger-type equation. This USPP involves spin-orbit interaction (SOI) and is combinedwith the formalism of two-component-spinor wavefunctions [1] within Kohn-Sham theory.
In the previous works [2,3], we performed a transferability test for isolated atoms and obtained anequilibrium lattice constant for the fcc metallic bulks. These results were in good agreement withexperimental one. For the magnetic bulk of FePt, our approach nicely described the property ofmagnetic anisotropy, compared with the all electron approach.
In the present work, we show the quilibrium lattice constant, bulk modulus, band structure, for theelements from 72Hf to 82Pb. We performed the fully-relativistic calculation(FR) which included SOI
by using the USPP we developed and the scalar-relativistic calculation(SR) which didn't include
SOI. We used LDA(Ceperley-Alder-Perdew-Zunger) to exchange-correlation energy. The
equilibrium lattice constant obtained is at most 2% smaller than experimental value, and iscorresponding well for all elements. For the property of bulk modulus, FR mostly tends to provide a
better agreement with the experimental value than SR. But both of them don't so reproduce theexperimental value especially for the element which has the large atomic number. The maximum
difference with experiment is found to be 16% for Au in FR cases. We investigated effects of SOI
by comparing FR and SR. Whereas the SOI doesn't affect lattice constant and bulk modulus somuch, it causes some visible spin-orbit splittings in band structures.
[1] T. Oda, A. Pasquarello, and R. Car, Phys. Rev. Lett., 80 (1998) 3622.
[2] T. Oda and A. Hosokawa, Phys. Rev. B, 72 (2005) 224428.
[3] A. Hosokawa, M. Tsujikawa, H. Shiroishi, and T. Oda, J. Magn. Magn. Mater., 310 (2007) 1637.

6P5
Electronic structures and magnetic anisotropies ofthin iron films on platinum surfaces
Masahito Tsujikawa, Akihiko Hosokawa, Tatsuki Oda
Graduate School of Natural Science and Technology, Kanazawa University,
Kakuma, Kanazawa 920-1192, Japan.
tujikawa@cphys.s.kanazawa-u.ac.jp
FePt and CoPt alloys are a promising magnetic material for ultra high density recording media dueto their large perpendicular magnetic anisotropy energy (MAE). Gambardella et al. fabricated a Co
nano-wire on Pt surface by using a self-assembly epitaxial technique and characterized magnetic
properties of the system[1]. The similar system, thin Fe layer on the Pt surfaces, has been studied by
Repetto et al. [2]. It is interesting to investigate the magnetic properties of thin filmes andnanostructures on the metallic surfaces.
We have studied magnetic anisotropies of Fe atoms on the Pt(111) and Pt(001) surfaces,
employing local spin density approximation in the Kohn-Sham theory. We used the pseudopotential
planewave method with the fully relativistic version in which the wavefunction has the twocomponent spinor form [3]. This method contains self-consistently the spin-orbit coupling, which is
the main origin of magnetic anisotropy. We calculated MAE, magnetic moment and local density ofstate (LDOS). We also investigated the effect of surface relaxation for the magnetic anisotropy.
In Pt (111) surface, we investigated the three coverages for Fe monolayer: the full coverage, thehalf coverage and the quarter coverage. For the half coverage, Fe atoms were assumed to form
chains along a [11̄0] direction. For all cases, it was found that the magnetic easy axis of system iswithin the surface plane. In case of the halfcoverage, the magnetic easy axis is directed tothe alignment of Fe atoms.
We investigated Pt(001) surface covered
with Fe monolayer. The MAE was very small
in this system, as shown in Fig. 1. But thissystem has get a large perpendicular magnetic
anisotropy (MAE=5.23meV/Fe atom) with a
combination of Pt overlayer[4].
We will addresse the relationship between
surface local structure and magnetic
anisotropy from the LDOS and the band
dispersion.
Fig.1:Pt(001) surface models and MAEs.
References[1] P. Gambardella, A. Dallmeyer, K. Maiti, M. C. Malagoli, W. Eberhardt, D. Kern, C. Carbone,
Nature 416, 301 (2002).
[2] D. Repetto, T. Y. Lee, S. Rusponi, J. Honolda, K. Kuhnke, V. Sessi, H. Brune, P. Gambardella,
C. Carbone, A. Enders, and K. Kern, Phys. Rev B 74, 054408 (2006).
[3] T. Oda and A. Hosokawa, Phys. Rev. B 72, 224428 (2005).
[4] M. Tsujikawa, A. Hosokawa and T. Oda, Phys. Rev. B, in press.

7A1
Instabilities of Steps on a Vicinal Face

Masahide Sato
Information Media Center of Kanazawa University, Kakuma, Kanazawa 920-1192, Japan.
sato@cs.s.kanazawa-u.ac.jp
When temperature is lower than the roughing temperature, crystal surface is covered with steps
and terraces. The surface, which consists of straight parallel steps, is called a vicinal face (Figure 1(a)). On the vicinal face, the steps show two types of instabilities. One is step wandering, which is
the instability against the fluctuation along the step, and the other is bunching, which is theinstability against fluctuation of the step distance and the other is step.

Figure 1 Step instabilities on (a) vicinal face: (b) step wandering and (c) step bunching.
On the Si(001) surfaces, the step instabilities occur when the crystal is heated by the direct electric
current. The cause of the instabilities is the drift flow of adatoms [1], which is caused by the directelectric current. On the vicinal face, the dimerization of surface atoms occurs and the surface
diffusion of adatoms are anistropic. With taking account of the anisotropy, we study the step
instabilities induced by the drift of adatoms. We use a simplified model and carry out Monte Carlosimulation [2]. The step bunching occurs irrespective of the drift direction, but the form of buncheschanges with the drift direction: the fluctuation of bunches with step-up drift is larger than that withstep-down drift, which agree with the experiments [3].
References[1] S. Stoyanov, Jpn. J. Appl. Phys., 29 (1990) L659
[2] M. Sato et al., J. Cryst. Growth, 303 (2007) 85[3] J.-F. Nielsen et al., Surf. Sci. 480 (2001) 84

7A2
Chemical Processes in the Superfluid Helium
Shinichi Miura
Graduate School of Natural Science and Technology, Kanazawa University
Kakuma, Kanazawa 920-1192, Japansmiura@mail.kanazawa-u.ac.jp

Recent progresses in experimental techniques have made it possible to implant guest atoms
and molecules in helium nano-droplets. The new experimental methods have opened up a newinterdisciplinary branch of spectroscopic research with interesting applications [1]. An
impressive example is provided by oxygen carbon sulfide (OCS) molecules dissolved in thehelium droplets. The infrared spectrum of the OCS molecules at temperature 0.37 K indicatesthat the molecules rotate freely in the condensed medium. The helium-4 droplets at thetemperature are expected to be in a superfluid state characterized by nearly zero “viscosity”;
thus, the above-mentioned free-rotor behavior can be attributed to the superfluidity at amolecular level. In the present study, a single OCS molecule in small helium-4 clusters has beenstudied using path integral simulation techniques to address this issue theoretically. Helium
atoms as a bosonic many-body system are handled by our path integral hybrid Monte Carlo
method [2]. Rotational degree of freedom of the molecule is incorporated in the hybrid Monte
Carlo using a newly developed “Legendre potential” technique [3,4]. In my talk, selected resultson the OCS-doped helium clusters [2-5] will be presented.

References[1] J. P. Toennies and D. F. Vilesov, Ann. Rev. Phys. Chem. 49, 1 (1998), and references therein.
[2] S. Miura and J. Tanaka, J. Chem. Phys. 120, 2160 (2004).
[3] S. Miura, J. Phys.: Condens. Matter 17, S3259 (2005).
[4] S. Miura, J. Chem. Phys. 126, 114308 (2007).
[5] S. Miura. J. Chem. Phys. 126, 114309 (2007).
[6] S. Miura, J. Low Temp. Phys. 148, 839 (2007).

7A3
Reviews on the quantum control of molecular system
by laser field
Y. Ohta, K. Sugimori, T. Ito, Y. Takata, K. Ichitani, H. Nagao, and K. Nishikawa
Division of Mathematical and Physical Science, Graduate School of Natural Scienceand Technology, Kanazawa University, Kakuma, Kanazawa 920-1192, Japan.
kiyoshi@wriron1.s.kanazawa-u.ac.jp

Due to the great development of laser technique, several optical methods have been introduced tocontrol the chemical reaction using the laser pulses in the picosecond time domain. In this talk, we
briefly explain several laser control theories and review our related works.
Tannor and Rice have presented the pump–dump scheme, where the pump pulse first creates
the wavepacket on the excited potential energy surface, and after an appropriate time delay, thedump pulse induces the stimulated transition to the desired state. The π -pulse method being
familiar in the recent FTNMR is also applied to induce the population inversion of molecule in the
optical experiment. The basic principle is very simple, but in order to experimentally achieve thecomplete transition, the pulse shape has to satisfy the strict condition. Rabitz et al. have proposed
an optimal control theory, which make theoretically a highly effective pulse, but the resultant pulse
shape is usually very complex to be made experimentally.
Bergmann et al. proposed the stimulated Raman adiabatic passage (STIRAP) to realize thecomplete population transfer between vibrational levels. The STIRAP method has acounterintuitive pulse sequence, a rather large overlap between two pulses, and a larger pulse widthcompared to the π -pulse width. This method has some advantages on the formation of the pulse
shape. Namely, it has very flexible conditions for the laser parameters such as amplitude, frequency,or pulse width, and is well known as very effective method for population transfer in three levelsystems.
Due to the robustness with respect to the laser parameters, therefore we applied the STIRAP
to control the proton motion of 1-methylmalonaldehyde, and found out the effective pulse sequence
to yield the complete proton transfer, applying the one-dimensional asymmetric double wellpotential. This method is also applied to the control of the isomerization reaction and the stateselective electronic excitation of diatomic molecules. Recently, we have been investigating themultiphoton processes involving the continuum state, such as photodissociation andphotoassociation.
References[1] Y. Ohta, T. Yoshimoto and K. Nishikawa, Chem. Phys. Lett., 316, 551-557 (2000).
[2] Y. Ohta, T. Bando, T. Toshimoto, K. Nishi, H. Nagao, and K. Nishikawa,
J. Phys. Chem., A105, 8031-8037 (2001) .
[3] K. Nishikawa, Y. Ohta, T. Yoshimoto, T. Saito, K. Nishi, H. Nagao,
J. Mol. Struc., 615, 13-22 (2002).
[4] K. Sugimori, T. Ito, Y. Takata, K. Ichitani, H. Nagao, and K. Nishikawa,Int. J. Quantum Chem., 106, 3079-3086 (2006) .
[5] K. Sugimori, T. Ito, Y. Takata, K. Ichitani, H. Nagao, and K. Nishikawa, J. Phys. Chem., A111,
9417-9423(2007).

7A4
Measuring Disordered degree in Shape Fluctuation of
Few Correlated Phospholipids

Acep Purqon, Hidemi Nagao, Kiyoshi Nishikawa
Computational Science, Kanazawa University, JAPANe-mail: acep@wriron1.s.kanazawa-u.ac.jp
Body of abstract
Biological phospholipids have important functions in biological systems. In this talk, we discuss
their dynamics for few correlated phospholipids. Since they have irregular shapes, we pay attention
to measure degree of disordered for such kind of systems. We simulate some phospholipids byusing Molecular Dynamics simulation. To evaluate their fluctuation, we calculate by using ourprevious methods based on concept of Aperture, Symmetry, Isotropy, and Compactness dynamics.
We analyze disordered degree for their transition among certain geometrical pattern. In addition, we
discuss cooperative phenomena in connection their frequency for the possibility of strong or softmode and transition phenomena. Furthermore, we also discuss the fluctuation line in connection
with non-Gaussian distribution.
References[1] S. Y. Bhide, M.L. Berkowitz, J. Chem. Phys. 123, 224702 (2005).
[2] W. Knoben, N.A.M. Besseling, and M.A.C. Stuart, Phys. Rev. Lett. 97, 068301 (2006).
[3] P.Kumar, S. Buldyrev, F.W. Starr, N. Giovambattista, H.E. Stanley, Phys. Rev. E 72, 051503 (2005).
[4] A. Purqon, Ayumu Sugiyama, Hidemi Nagao, Kiyoshi Nishikawa., Chem. Phys. Lett. 443, 356 (2007).
[5] A. Purqon, Ayumu Sugiyama, Masako Takasu, Hidemi Nagao, Kiyoshi Nishikawa, AIP Proceeding on Complex
Systems, 982, 331 (2008).

Brownian dynamics simulation of polyimide gel

7A5

Noriyoshi Ohta A , Kohki Ono A, Masako Takasu A, Hidemitsu Furukawa B
Graduate School of Natural Science & Technology, Kanazawa University A
Graduate School of Science, Hokkaido University B

Gels are useful materials because of its network structure. Furukawa and coworkers have performed scanningmicroscopic light-scattering (SMILS) experiments [1] and obtained the distribution of network size of gels.
We studied the formation process and the structure of gels by simulation for the polyimide gels. Our model isbased on the gels used in the experiments of He et al., [2] where oligomers with different flexibility were used.
Hosono et al have analysed photoresponsive jungle-gym-type gels [3] .
In our model, we use the triangular unit designating a trifunctional crosslinker, and the linear unit designating
oligomer as main chain. We perform Brownian dynamics simulation [4] using the following Langevin equation:mid 2 ri
dt

2

=−

dr
∂U
− ζ i + g i (t )
∂ri
dt

(1)

The second term of the right hand side is the effect of the viscosity, and the third term is the random force causedby solvent molecules.
In Fig.1, the snapshots of the maximum clusters in each system are shown. For the rigid model, gel forms
extending structure; for the flexible model, gel forms shrinking structure. We can observe that heterogeneity isenhanced by flexibility. We analysed the growth of clusters and the loop structure. Other results will be reported
in the talk.

Fig 1 Snapshots of simulations. (a) for rigid main chain model, (b) for semi-rigid main chain model and (c)for flexible main chain model.

Reference[1] H. Furukawa, K. Horie, R. Nozaki, M. Okada, Phys. Rev. E, 68, 031406 (2003).
[2] J. He, S. Machida, H. Kishi, K. Horie, H. Furukawa, R. Yokota, J. Polym. Sci., 40, 2501 (2002).
[3] N. Hosono, H. Furukawa, Y. Masubuchi, T. Watanabe, K. Horie, Colloids and Surfaces B: Biointerfaces,56, 285 (2007)[4] N. Ohta, K. Ono, M. Takasu, H. Furukawa, AIP Conf. Proc., 982 517 (2008).

7P1
Ab initio Quantum Chemical Study of the Thermal Decomposition of
Aromatic Substituted N-acylhydrazones and N-thioacylhydrazones
Muhamad A. Martoprawiro1 and Hasan Al-Rasyid2
1

Inorganic and Physical Chemistry Research Division, FMIPA ITB
2Chemistry Study Program, FMIPA ITB

An ab initio quantum chemical study of the initial steps of the thermal decomposition of
N-acylhydrazones and N-thioacylhydrazones is reported. Using G2(MP2) methods, thethermochemistry and rate parameters of a number of key reactions have been obtained,
and the effects of several substituents have been revealed. The crucial step in each is
the tautomerization via an open six-membered ring and concurrently accompanied by
the N-N bond fission of the hydrazones. The calculated critical energies of the reactions
are consistent with the experimental activation energies previously obtained by Al-Awadi,
et. al. in 2006.

7P2
Spectral Simulation of Carbon Allotropes
Kazunaka Endo
Dept. of Chemistry, (Fac. of Science), Graduate School of Natural Science & Technology,
Kanazawa University, Kakuma-machi, Kanazawa 920-1192, Japan,
endo@wriron1.s.kanazawa-u.ac.jp
Simulation of electron spectra (valence XPS, C Kα XES, and AES) for carbon allotropes was
performed by DFT methods using the model molecules in the three following cases.
In the 1st case, combination analysis of the valence XPS, C Kα XES, and AES for the allotropes(diamond, graphite and fullerene) is demonstrated by deMon DFT calculations using the model
adamantane derivative (C10H12(CH3)4), pyrene (C16H10) and C60 molecules, respectively [1]. The
theoretical valence photoelectron, C Kα X-ray emission, and auger electron spectra for the
allotropes are in good accordance with the experimental ones. The experimental Auger electron
spectra of the allotropes can be classified in each range of 1s-2p2p, 1s-2s2p, and 1s-2s2s transitions
for C-KVV spectra, and in individual contributions of the chemically different carbon atoms fromtheoretical analysis.

In the 2nd and 3rd cases, we performed DFT calculations using Amsterdam density functional(ADF) program to simulate X-ray photoelectron spectra for carbon allotropes (diamond, graphite,
single-wall carbon nanotube (SWCN), and fullerene C60). We firstly described the simulation
method for valence electron spectra to distinguish the diamond phase of carbon from the graphite
carbon, and secondly evaluated the WD values from the differences between the calculatedcore-electron binding energies (CEBE)s of the model molecules (using ΔEKS approach (like ΔSCF
method in MO)) and experimental CEBEs of carbon allotropes. The WD values of carbon allotropes
correspond to the order of experimental values (CNT < graphite < diamond < C60) for work
functions obtained from accurate cylindrical analyzer (CMA) detector by Goto’s and co-workers.
Table 1. CEBEs, WD, and work function for carbon allotropes
CarbonCore-electron binding energy (eV)WDwork function(obsd)*
Allotropes Calc.(model) Exp.
as evacuated after Ar ion sputtering
Diamond 290.01-290.26
284.4
5.61-5.86
4.83
4.38→4.51
Graphite 289.67-290.14
284.3
5.37-5.84
4.73
4.37→4.63
CNT
289.65-289.85
284.55 5.10-5.30
4.35-4.77
4.20→4.40
C60
290.46
284.7
5.76
6.16
5.65→6.12
References[1] K. Endo, S. Koizumi, T. Otsuka, T. Ida, T. Morohashi, J. Onoe, and A. Nakao, E. Z. Kurmaev, A. Moewes,
D. P. Chong, J. Phys. Chem. A 107(2003)9403.
[2] W. Y. Li, k. Goto, J. Takioka, S. Tanaka, H. Morikawa, R. Shimizu, J. Surf. Anal. 11(2004)170.
[3] D. P. Chong, O. V. Gritsenko, J. Baerends, J. Chem. Phys.116(2000)1760..

7P3
Theoretical Auger spectra of molecule by two-electron
propagator method
Tomonori Ida† , Kazunaka Endo† and J. V. Ortiz‡†Department of Chemistry, Kanazawa University, Kanazawa, 920-1192, Japan and‡Department of Chemistry and Biochemistry, Auburn University, Auburn, AL., 36849-5312, USA.
ida t@wriron1.s.kanazawa-u.ac.jp
Double ionization potential (DIP) which is defined as energy required for detachment of twoelectrons from a neutral molecule, has been studied extensively using a variety of experimental
techniques. Auger electron spectroscopy has been the most widely used method to investigate
the double ionized state of molecule. In theoretical investigation of the double ionization process,the electronic energy difference method based on configuration interaction (∆CI) may be one of
the most accurate methods. ∆CI calculations, however, cannot be carried out for most system ofchemical interest because a very large matrix eigenvalue problem must be solved even for small
molecule.
On the other hand, an electron propagator theory underlies many methods for calculating single
electron binding and excitation energies1 . The accuracy and computational efficiency have beenrealized through use of recently derived approximations for vertical single electron detachment
energies2 . Additionally electron propagator method can be determined the whole spectra all at
once in a single calculation in contrast to the ∆CI calculation. Therefore some approximations to
the exact two-electron (two-particle or particle-particle) propagator which obey the Dyson or the
Bethe-Salpeter equation have been developed and used to study the double ionization process.
In this study, the second order two-electron
Dyson propagator is derived in the superoperator theory. Numerical results of the DIPs for
H2 O, C2 H4 and H2 CO molecules by this method
are compared to results with the conventional∆CISD, the other propagator method and theexperimental values. Theoretical Auger electron spectra of the three molecules are simulated with the intensities computed by the 2-holeanalysis, for example as shown in Figure for thewater molecule. Finally we will discuss advantages on the DIPs calculation and the Auger electron spectral simulation by the new propagatormethod.

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440

Figure.

460
480
500
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520

Theoretical oxygen K–LL Auger electron

spectrum of water molecule with the experimental
one.

1
2

P. Jørgensen and J. Simons, Second Quantization-Based Methods in Quantum Chemistry, (Academic, NY., 1981).
J.V. Ortiz, J. Chem. Phys. 104, 7599 (1996), J.V. Ortiz, J. Chem. Phys. 108, 1008 (1998).