CASTEPDATASHEETBIOVIA Materials Studio CASTEP is an ab initio quantum
mechanical program employing density functional theory(DFT) to simulate the properties of solids, interfaces, andsurfaces for a wide range of materials classes such as
ceramics, semiconductors, and metals. First principle
calculations allow researchers to investigate the nature andorigin of the electronic, optical, and structural properties of asystem without the need for any experimental input. BIOVIA
Materials Studio CASTEP is thus well suited to research
problems in solid state physics, materials science, chemistry,and chemical engineering where empirical models arelacking and experimental data may be sparse. In these areas,
researchers can employ computer simulations to perform
virtual experiments, leading to tremendous savings in costly
experiments and shorter developmental cycles.

WHAT DOES BIOVIA MATERIALSSTUDIO CASTEP DO?
Researchers in chemistry and materials science may be tasked
with a number of challenging goals like the developmentof new compounds, such as a stronger light-weight alloy
or a semiconductor that will make a faster computer chip;or they may need to improve a manufacturing process thatuses atomic layer deposition; or they may be faced withsimply understanding and describing fundamental processes,
explaining why one particular material is better than another.
Modeling can address all of these challenges, provided that themethod is fast, accurate, and works at the atomic scale. BIOVIA
Materials Studio CASTEP is just such a method.
Originally developed in the Theory of Condensed Matter Groupat Cambridge University, UK, BIOVIA Materials Studio CASTEP
uses quantum mechanical calculations to study problems inchemicals and materials research. A large number of academic
and commercial partners assures that the program incorporates
the latest technologies and has been well-validated for thetypes of problems faced by research scientists in the fields
mentioned above.
BIOVIA Materials Studio CASTEP is able to predict the structureof a material as well as many essential properties. In particular,
it can predict electronic properties such as band gaps andSchottky barriers; optical properties such as phonon dispersion
curves, polarizability and dielectric constants; or physicalproperties such as elastic constants. Put these all together to
get a tool for the rapid and accurate design of new materials
in silico.

Key features include a transition state search algorithm that
greatly facilitates determination of reaction profiles and energy
barriers, essential to an understanding of kinetics. The full
6x6 tensor of the elastic constants can be predicted for aperiodic structure of any symmetry. Recent advances in theability to compute phonon frequencies makes it possible topredict thermodynamic properties such as free energy andheat capacity for any material. Moreover, the ability to makethermodynamic predictions of solid-state systems enables thesimulation of many condensed matter properties such as thephase stability of structural modifi cations.
Based on total energy pseudopotential methods, BIOVIA
Materials Studio CASTEP requires as input only the number
and type of atoms in a system and predicts properties suchas lattice constants, molecular geometry, elastic constants,
bandstructures, density-of-states, charge densities and wave
functions, and optical properties. The pseudopotential planewave technology underlying BIOVIA Materials Studio CASTEP
is well validated, with hundreds of scientific publicationswritten each year demonstrating new applications of the code.
Effi cient parallel versions of the code are also available for large
systems involving hundreds of atoms.
BIOVIA Materials Studio CASTEP has been applied to awide range of research problems such as surface chemistry,
physi- and chemisorption, heterogeneous catalysis, defects
in semiconductors, grain boundaries, stacking faults,
nanotechnology, molecular crystals, polymorphic studies, diffusion mechanisms, and molecular dynamics of liquids.

THE BIOVIA MATERIALS STUDIO ADVANTAGEBIOVIA Materials Studio CASTEP is part of the BIOVIA Materials
Studio® software environment. BIOVIA Materials Studio provides
a user-friendly interface, complying with Windows® standards.
Materials Visualizer, the core BIOVIA Materials Studio product,
off ers a wide range of model building and visualization toolsthat allow you to construct rapidly models of the systems ofinterest, easily select the BIOVIA Materials Studio CASTEP
module, and run an advanced quantum mechanical calculation.
The simple user interface together with BIOVIA’s training
programs ensure that even new users will be able to use theprogram with confi dence.

FEATURES AND CAPABILITIESCalculation Tasks• Total energies, forces, and stresses• Many exchange-correlation functionals including B3LYP• Geometry optimizations (including unit cell parameters)• Molecular dynamics using NVE, NVT, NPH, and NPT
ensembles• Transition state search based on the linear and quadratic
synchronous transit methodology (LST/QST)• Elastic constants• Phonon frequencies using linear response or finite
displacements

General Capabilities

C2H4 absorption on a Pt (111) surface showing the electrostatic
potentialprojected on the electronic density isosurface. Densityof states, energy evolution, and energy convergence graphs arealso shown.

A flexible client-server architecture means that calculations
can be run on servers located anywhere on your network.
Results are returned to your PC, where they may be displayed
and analyzed. You can easily produce high-quality graphics
of geometric structures, molecular orbitals, electrostatic
potentials, or charge densities. Structures, graphs, and otherdata such as video clips produced from BIOVIA Materials Studio
CASTEP output can be instantly exchanged with other PC
applications, assisting you when sharing them with colleagues
or when analyzing your results using spreadsheets and otherpackages.

HOW DOES BIOVIA MATERIALSSTUDIO CASTEP WORK?
BIOVIA Materials Studio CASTEP1-3 uses a total energy planewave pseudopotential method. In the mathematical modelof the material, BIOVIA Materials Studio CASTEP replaces
core electrons with eff ective potentials acting only on thevalence electrons in the system. Electronic wavefunctions
are expanded through a plane-wave basis set, and exchange
and correlation effects can be included within either the local
density (LDA) or generalized gradient (GGA) approximations.
Combining the use of pseudopotentials and plane wave basis
sets enables extremely efficient geometry optimizations ofmolecules, solids, surfaces, and interfaces. The primary reason
that BIOVIA Materials Studio CASTEP has become so powerfulis that the numerical methods used to solve the underlying
quantum mechanical calculations are both computationally effi
cient and extremely accurate.
BIOVIA Materials Studio CASTEP is capable of computing
many electronic and optical properties using density functional
perturbation theory (DFPT), also known as the linear response
method. This approach makes possible a wider variety ofproperties than are possible using the so-called fi nite diff
erence approaches, which require repeated computations on aseries systems. Using DFPT, BIOVIA Materials Studio CASTEP
can predict a number of significant observables including
the phonon density of states, phonon dispersion, opticalpolarizability, IR spectra, and dielectric functions.

• Choice of local, gradient-corrected, and nonlocal functionals
for approximating exchange and correlation effects• Nonlocal functional include screened-exchange, HF, B3LYPand PBE0
• LDA+U method for strongly correlated systems, including
magnetic systems• Semi-empirical dispersion correction schemes• Ultra soft and norm-conserving pseudopotentials for theentire periodic table

Job Control Options• Choice of parallelization strategy to optimize computationalperformance• Choose number of CPU’s• Specify server machine• Monitor output and status reports including text or graphs ofenergy and gradient during geometry optimization• Live updates of the model geometry and job status• Halt jobs on remote server via the Materials Visualizer

Properties• Band structures• Core-level spectra8 like EELS, ELNES or XES• Dielectric function polarizability, refl ectivity• Electron work function• IR spectra8• Mulliken population analysis for atoms and bonds• Optical properties: frequency dependent• Phonon dispersion• Raman spectra8• Refractive index, UV spectra8• Static elastic constants• Thermodynamic properties in quasiharmonic approximations(free energy, enthalpy, entropy, heat capacity, Debye
temperature)• Total and projected phonon density of states• 3-D contours and 2-D slices• Charge, spin, and deformation densities• Fermi surface• Overlay multiple plots and color surfaces by property maps
• Simulated scanning tunneling microscopy (STM) images

REFERENCES:
1. S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. J. Probert, K. Refson, M. C. Payne Zeitschrift fürKristallographie, 2005, 220(5-6) pp.567-570
2. Payne, M. C. , Teter, M. P., Allan, D. C, Arias, T. A., and Joannopoulos, J. D., Rev.
Mod. Phys., 1992, 64, 1045.
3. M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, M. C. Payne, J. Phys.: Cond.
Matt., 2002, 14, 2717.

Miscellaneous Options• Real or reciprocal space pseudopotential representation• Full use of space-group symmetry• Multiple options for accelerating SCF convergence: DIIS,
density mixing, smearing.
To learn more about BIOVIA Materials Studio, go toaccelrys.com/materials-studio

4. Halgren, T. A. and Lipscomb, W. N., Chem. Phys. Lett., 1997, 49, 225.
5. Bell, S. and Crighton, J. S., J. Chem. Phys., 1984, 80, 2464.
6. Fischer, S. and Karplus, M., Chem. Phys. Lett., 1992, 194, 252.
7. N. Govind, M. Petersen, G. Fitzgerald, D. King-Smith, and J. Andzelm,
Computational Materials Science, 2003, 28, 250.
8. V. Milman K. Refson, S.J. Clark, C.J. Pickard, J.R. Yates, S.-P. Gao, P.J. Hasnip, M.I.J. Probert, A. Perlov,M.D. Segall Journal of Molecular Structure: THEOCHEM 2010, 954, 22

Our 3DEXPERIENCE Platform powers our brand applications, serving 12 industries, and provides a richportfolio of industry solution experiences.
Dassault Systèmes, the 3DEXPERIENCE Company, provides business and people with virtual universes to imagine sustainable innovations. Its world-leading
solutions transform the way products are designed, produced, and supported. Dassault Systèmes’ collaborative solutions foster social innovation, expanding
possibilities for the virtual world to improve the real world. The group brings value to over 170,000 customers of all sizes in all industries in more than 140countries. For more information, visit www.3ds.com.

Dassault Systèmes Corporate
Dassault Systèmes
175 Wyman StreetWaltham, Massachusetts
02451-1223
USA

BIOVIA Corporate Americas
BIOVIA
5005 Wateridge Vista Drive,
San Diego, CA
92121
USA

BIOVIA Corporate Europe
BIOVIA
334 Cambridge Science Park,Cambridge CB4 0WN
England

DS-8027-1014©2014 Dassault Systèmes. All rights reserved. 3DEXPERIENCE, the Compass icon and the 3DS logo, CATIA, SOLIDWORKS, ENOVIA, DELMIA, SIMULIA, GEOVIA, EXALEAD, 3D VIA, BIOVIA and NETVIBES are commercial trademarks
or registered trademarks of Dassault Systèmes or its subsidiaries in the U.S. and/or other countries. All other trademarks are owned by their respective owners. Use of any Dassault Systèmes or its subsidiaries trademarks is subject to their express written approval.

Graphical Displays withBIOVIA Materials Studio Visualizer