2 Ergebnisse.

There is a continuing growth of interest in the computer simulation of materials at the atomic scale, using a variety of academic and commercial computer programs. In all such programs there is some physical model of the inter-atomic forces, which may be based on something as simple as a pairinteraction, such as the Lennard-Jones model, or as complex as a self-consistent, all-electron solution of the quantum mechanical problem. For a student o...

There is a continuing growth of interest in the computer simulation of materials at the atomic scale, using academic and commercial computer programs. Such programs 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.