There is a continuing growth of interest in the computer simulation of materials at the atomic scale, using academic and commercial computer programs. Suchprograms work with very diverse models of the inter-atomic forces. This book explains how these are constructed, their scientific basis, and the approximations that are made in deriving them. INDICE: I: The framework; 1: Essential quantum mechanics; 2: Essential density functional theory; 3: Exploiting the variational principle; 4: Linear response theory; II: Modelling atoms within solids; 5: Testing an interatomic force model; 6: Pairwise potentials in simple metals; 7: Tight binding; 8: Hybrid schemes; 9: Ionic models
- ISBN: 978-0-19-958812-1
- Editorial: Oxford University
- Encuadernacion: Rústica
- Páginas: 304
- Fecha Publicación: 13/05/2010
- Nº Volúmenes: 1
- Idioma: Inglés