Computer Modelling of Ceramics

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 computer simulation involves basing these models on the individual atoms and molecules (and sometimes electrons) that make up the material. The methods used range from rigorous (and computationally expensive) treatments derived from Schrödinger's equation - referred to as ab initio quantum mechanical methods - to rapid (but less detailed) empirical techniques which use approximate or "effective" functions to describe the forces between particles. The method chosen for any particular problem depends on the size of the system, the type of bonding in the material (ionic, covalent, etc), and the kind of information desired.

Simulation Groups and Researchers

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

Australia

Austria

Finland

Computational Physics Group at the Helsinki University of Technology

Germany

Department of Theory at the Fritz Haber Institute (Berlin) of the Max Planck Society
Institute of Theoretical Chemistry at Stuttgart University
Institute for Theoretical and Applied Physics (ITAP) at Stuttgart University

Ireland

Italy

First Principles Molecular Dynamics Group at the International School for Advanced Studies (SISSA)
Theoretical Chemistry Group at the University of Torino

Japan

Computational Materials Design (CMD) Forum at the Japan Fine Ceramics Center (JFCC)
Centre for Promoting Computational Science and Engineering (CPCSE) at the Japan Atomic Energy Research Institute (JAERI)
Tanaka Laboratory at Kyoto University
Condensed Matter Physics Laboratory at Niigata University
Dr K. Tsuruta at Okayama University
Laboratory for Molecular Materials Design at Tohoku University
Materials and Structures Laboratory at the Tokyo Institute of Technology
Research Institute for Computational Sciences at the National Institute of Advanced Science and Technology (AIST)

The Netherlands

Switzerland

United Kingdom

USA

Condensed Matter Physics Group at Ames Laboratory
Computational Materials Chemistry Group at Argonne National Laboratory
Interfacial Materials Group at Argonne National Laboratory
Materials and Process Simulation Center of the Beckman Institute at Caltech
National Center for Supercomputing Applications (NCSA) at the University of Illinois Urbana-Champaign (UIUC)
High Performance Computing Group at NASA's Jet Propulsion Laboratory
Dr J. M. Rickman at Lehigh University
Computation and Theory Group in the Dept of Chemical Engineering & Materials Science at the University of Minnesota
Scientific Computational Analysis and Research of Materials (SCRAM) group in the Dept of Materials Science & Engineering at MIT
Center for Computational Materials Science at the Naval Research Laboratory (NRL)
Prof. M. H. Whangbo in the Department of Chemistry at North Carolina State University
Computational Materials Science Group at North Carolina State University
Dr V. Vitek at the University of Pennsylvania
Dr E. A. Carter in the Dept of Mechanical & Aerospace Engineering at Princeton University
Keck Materials Science Computing Center at Princeton University
Interfacial Molecular Science Laboratory at Rutgers University
Theoretical Condensed Matter Theory Group at Rutgers University
Center for Materials Simulation of the Institute of Materials Science at the University of Connecticut
Collaboratory (sic) for Advanced Computing and Simulations at the University of Southern California
Prof. G. Kalonji at the University of Washington

Simulation Software

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

DL_POLY, a molecular dynamics (MD) program for parallel computers by Bill Smith and Tim Forrester (CCLRC Daresbury Laboratory)
DL Visualize, a graphics package for viewing atoms and molecules by the people at CCLRC Daresbury Laboratory
GDIS, a graphics package for viewing atoms and molecules written by Sean Fleming at Curtin University
gOpenMol, a visualization program for atoms and molecules from the Finnish IT Center for Science
Gromacs, an MD program from the Department of Chemistry at the University of Groningen
GULP, a multi-purpose program for simulating crystals by Julian Gale (Curtin University)
Demmpsi, a molecular dynamics program by Mathijn Elhorst (Delft University of Technology)
Marvin's Program, for studying surfaces and interfaces, by David Gay (Royal Institution) and Andrew Rohl (Curtin University)
MOLDY, a general-purpose molecular dynamics program by Keith Refson (Rutherford Appleton Laboratory)
SHELL, a free energy minimization program by Mark Taylor (Bristol University) and Gus Barrera (University of Buenos Aires)
THOR, a hybrid MD, stochastic MC and Density Functional Theory program by Kleber Mundim (University of Brazilia)
The Molecular Modelling Toolkit (MMTK), a simulation suite written in Python by Konrad Hinsen at the Centre de Biophysique Moléculaire (CNRS)
Visual Molecular Dynamics (VMD), by the Theoretical Biophysics Group at the University of Illinois
Penicillin, a nano-cluster molecular dynamics program by Alex Dornford-Smith and Volodya Bulatov (Imperial College)
IMD, a massively parallel molecular dynamics program from the Institute for Theoretical and Applied Physics (Stuttgart University)
CRYSTAL, a program for calculating the electronic structure of periodic systems by the Theoretical Chemistry Group at the University of Torino
VEGA, molecular visualization software by the Drug Design Laboratory at the University of Milan

Free software specifically for academic users is also available from the CCP5 Program Library.

Other academic software requiring a licence fee include:

VASP, an ab-initio molecular dynamics package from the University of Vienna
BALSAC, a program for constructing crystal lattices and surfaces by Klaus Hermann at the Fritz Haber Institute

A comprehensive list of scientific software can be found at the National HPCC Software Exchange.

A library of software for modelling materials is also maintained by the Materials Algorithms Project (MAP).

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

Also, check out the ComputeNano web site for computational materials science by Accelrys, HP and the Foresight Institute!

Online Tutorials

A number of web sites contain tutorials on the fundamentals of atomistic simulation, and molecular modelling (for systems other than ceramics) in general: