サブ課題Ａ：新エネルギー源の創出・確保－太陽光エネルギー
サブ課題代表者：天能 精一郎
１．学会誌・雑誌等における論文掲載№ 掲載した論文（発表題目）

発表者氏名

発表した場所（学会誌・雑誌等名）

発表した時期国内・外の別査読（有り）2018年7月

国外

有

1

Orbital-invariant spin-extended approximate
coupled-cluster for multi-reference systems

2

Full coupled-cluster reduction for accurate
description of strong electron correlation

許恩華、上島基之、天能精
Phys. Rev. Lett., 121 113001 (2018)一郎

2018年9月

国外有3Monte Carlo explicitly correlated many-body
Green’s function theory

C. M. Johnson, A. E.
Doran, 天能精一郎、 S.
HirataJ. Chem. Phys., 149 174112 (2018)2018年11月

国外有

土持崇嗣、天能精一郎

J. Comput. Chem., 40 267-280 (2019)2018年12月

国外有Massively parallel sparse matrix function
calculations with NTPoly

W. Dawson, T. Nakajima

Comput. Phys. Commun. 225, 154–165 (2018).
10.1016/j.cpc.2017.12.010

2018年4月

国外

有Theoretical study on mesoscopic-size impurity
6 effects in the charge separation process oforganic photocells

T. Shimazaki, M.
Tashiro, T. Nakajima

Phys. Chem. Chem. Phys. 20, 14846–14854(2018). 10.1039/c7cp08125a

2018年5月

国外有High-throughput screening of perovskite oxynitride
7 and oxide materials for visible-light
photocatalysis

K. Sawada, T. Nakajima

APL Mater. 6, 101103 (2018).
10.1063/1.5041784

2018年10月

国外

有

W. Uemura, T. Nakajima

Phys. Rev. A 99, 012519 (2019).
10.1103/PhysRevA.99.012519

2019年1月

国外

有Extending spin-symmetry projected coupled-cluster
4 to large model spaces using an iterative nullspace projection technique

58

Antisymmetrized geminal powers with larger
chemical basis sets

土持崇嗣、天能精一郎

J. Chem. Phys., 149 044109 (2018)

A simple model for relative energies of all
B. Chan, Y. Kawashima,fullerenes reveals the interplay between intrinsic
W. Dawson, M. Katouda,
9resonance and structural deformation effects inT. Nakajima, K. Hirao
medium-sized fullerenes

J. Chem. Theory Comput. 15, 1255–1264(2019). 10.1021/acs.jctc.8b00981

2019年1月

国外

有

2018年4月

国外有

J. Mater. Chem. C, 6, 10197-10201 (2018)2018年9月

国外有

J. Phys. Chem. Lett., 9, 5891-5896 (2018)2018年9月

国外有James S. M. Anderson,Juan I. Rodríguez, PaulW. Ayers, Daniel E.
Trujillo-González;Chemistry: A European Journal, 25, 2538Andreas W. Goetz; Jochen 2544 (2019)
Autschbach, F. L.
Castillo-Alvarado,
Koichi Yamashita

2019年1月

国外

有

2019年1月

国外

有

2019年1月

国外

有Azusa Muraoka, Mikiya
Fujii, Kenji Mishima,
Investigations on the charge transfer mechanism at
Hiroki Matsunaga,
Phys. Chem. Chem. Phys., 20, 12193 (2018)
10 donor/acceptor interfaces in the quest for
Hiroaki Benten, Hideo
descriptors of organic solar cell performance
Ohkita, Shinzaburo Ito,
Koichi Yamashita

11Giacomo Giorgi, Koichi
Two-dimensional optical excitations in mixed
Yamashita and Maurizia
valence Cs2Au2I6 fully inorganic double perovskite
PalummoNature of the Electronic and Optical Excitationsof Ruddlesden-Popper Hybrid Organic-Inorganic
12
Perovskites: The Role of the Many-Body
Interactions

13

Molecular QTAIM Topology Is Sensitive toRelativistic Corrections

Giacomo Giorgi, Koichi
Yamashita and Maurizia
Palummo

Significance of hydrogen bonding and other
Pradeep Varadwaj, Arpita
noncovalent interactions in determining octahedral
Varadwaj, Helder M.
Scientific Reports, 9(1):50 (2019)14
tilting in the CH3NH3PbI3 hybrid organic-inorganicMarques, and Koichi
halide perovskite solar cell semiconductor
Yamashita

Regression model for stabilization energies
15 associated with anion ordering in perovskite-type
oxynitrides

Masanori Kaneko, MikiyaFujii, Takashi Hisatomi, Journal of Energy Chemistry, 36, 7-14
Koichi Yamashita,(2019)
Kazunari Domen

16

Effect of Nuclear Motion on Charge Transport inFullerenes

Saeid Arabnejad, Amrita
Frontiers in Energy Research, 7:3, 1-7
Pal, Koichi Yamashita,(2019)
Sergei Manzhos

2019年1月

国外有17First-principles study on visible light absorptionof defected SrNbO3

Masanori Kaneko, KenjiMishima, KoichiYamashita

2019年2月

国外有2019年3月

国内

有Simulation of Conductive Atomic Force Microscopy
18 of Organic Photovoltaics by Dynamic Monte CarloMethod

J. Photochemistry & Photobiology A:
Chemistry, 375, 175–180 (2019)

Eisuke Kawashima, Mikiya
Chem. Lett. (doi:10.1246/cl.190041) (2019)
Fujii, Koichi Yamashita