Introduction

Computer simulation, also known as computer modelling, is the use of computers to develop and explore numerical models that reproduce the properties of materials, structures, processes or phenomena. Atomic-level or atomistic computer simulation involves modelling the individual atoms and molecules (and sometimes electrons) that make up the material. The methods used range from rigorous (and computationally expensive) quantum-mechanical treatments based on Schrödinger's equation—referred to as ab initio (or first principles) quantum mechanical methods—to rapid (but less detailed) empirical techniques which use approximate or "effective" functions to describe the forces between particles (sometimes referred to as ‘molecular modelling’). The method chosen for any particular problem depends on the size of the system, the type of bonding in the material (ionic, covalent, van der Waals, etc), and the kind of information being sought.


Research Groups

*Listed below are some research groups and individuals from around the globe using atomistic computer simulations to investigate ceramics:

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Australia

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Austria

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Denmark

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Finland

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France

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Germany

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Ireland

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Italy

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Japan

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Singapore

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South Korea

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Sweden

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Switzerland

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United Kingdom

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USA


Simulation Software

* Free software for performing atomistic computer simulation can be found at these sites:

Classical

Quantum mechanical

Density Functional Tight Binding

Visualization

Crystal structure prediction

Other

* Free software specifically for academic users is also available from

* Other academic software requiring a licence fee include

* Commercial software used in computational materials science can be found at these sites:


Resources

Potential libraries

*Interatomic potential libraries for classical simulation models:

Materials databases

Online utilities

*Web sites hosting online utilities useful for atomistic simulations:

Online tutorials

*Web sites featuring tutorials on the fundamentals of atomistic simulation, and molecular modelling (for systems other than ceramics) in general:

Textbooks

Richard LeSar
Intoduction to Computational Materials Science
Cambridge University Press, New York, USA 2013
ISBN-10: 0521845874 | ISBN-13: 978-0521845878

June Gunn Lee
Computational Materials Science: An Introduction
CRC Press Press, Boca Raton, USA 2012
ISBN-10: 1439836167 | ISBN-13: 978-1439836163

Richard M. Martin
Electronic Structure: Basic Theory and Practical Methods
Academic Press, Inc., Orlando, FL, USA 1997
ISBN-10: 012164135X | ISBN-13: 978-0121641351

C. Richard Catlow
Computer Modeling in Inorganic Crystallography
Academic Press, Cambridge, UK, 2004
ISBN-13: 9780521782852 | ISBN-10: 0521782856
DOI: 10.2277/0521782856

Jorge Kohanoff
Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods
Cambridge University Press, Cambridge, UK 2006
ISBN-10: 0521815916 | ISBN-13: 978-0521815918
DOI: 10.2277/0521815916

Daan Frenkel and Berend Smit
Understanding Molecular Simulation, 2nd Edition: From Algorithms to Applications (Computational Science Series, Vol 1)
Academic Press, Inc., Orlando, FL, USA 2002
ISBN-10: 0122673514 | ISBN-13: 978-0122673511

Dieter W. Heermann
Computer Simulation Methods in Theoretical Physics
Springer-Verlag, 2nd edition, Heidelberg, Germany 1990
ISBN-10: 0387522107 | ISBN-13: 978-0387522104

Dennis C. Rapaport
The Art of Molecular Dynamics Simulation
Cambridge University Press, 2nd edition, Cambridge, UK 2005
ISBN-10: 0521599423 | ISBN-13: 978-0521599429

Andrew Leach
Molecular Modelling: Principles and Applications
Prentice Hall, 2nd edition, 2001
ISBN-10: 0582382106 | ISBN-13: 978-0582382107

C. R. A. Catlow, R. A. Van Santen and B. Smit (editors)
Computer Modelling of Microporous Materials
Elsevier Academic Press, UK, 2004
ISBN-10: 0121641376 | ISBN-13: 978-0121641375

Robert G. Parr and Weitao Yang
Density-Functional Theory of Atoms and Molecules
Oxford University Press, USA, 1994
ISBN-10: 0195092767 | ISBN-13: 978-0195092769

David S. Sholl and Janice A. Steckel
Density Functional Theory: A Practical Introduction
Wiley-Interscience, 1st edition, USA, 2009
ISBN-10: 0470373172 | ISBN-13: 978-0470373170

Christopher J. Cramer
Essentials of Computational Chemistry: Theories and Models
Wiley, 2nd edition, UK, 2004
ISBN-10: 0470091827 | ISBN-13: 978-0470091821

Errol G. Lewars
Introduction to the Theory and Applications of Molecular and Quantum Mechanics
Springer, 2nd edition, The Netherlands, 2011
ISBN-10: 9048138612 | ISBN-13: 978-9048138616

A. Walsh, A. A. Sokol and C. R. A. Catlow (editors)
Computational Approaches to Energy Materials
Wiley-Blackwell, UK, 2013
ISBN-10: 1119950937 | ISBN-13: 978-1119950936

W. Koch and M. C. Holthausen
A Chemist's Guide to Density Functional Theory
Wiley-VCH, 2nd Edition, Weinheim, Germany, 2001
ISBN-10: 3527303723 | ISBN-13: 978-3527303724


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