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.
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.
Mike Finnis is a Fellow of the Institute of Physics and a Member of the Editorial Board of Reports on Progress in Physics.
Inhaltsangabe
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
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
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