Computer modeling in materials chemistry*
C. R. A. Catlow
The Royal Institution of Great Britain, London W1S 4BS, UK
Abstract: This short article concerns the application of computer modeling techniques to the growing field of materials chemistry, where modeling techniques are widely used in an increasingly predictive manner. The article focuses on modeling at the atomic and molecular level.
Keywords: Computer modeling; materials chemistry; interatomic potentials; electronic structure methods; crystal structure prediction; surface structures; interface structures.
*Paper based on a presentation at the 18th IUPAC International Conference on Chemical Thermodynamics (ICCT-2004), 17-21 August 2004, Beijing, China. Other presentations are published in this issue, pp. 1297-1444.