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Interatomic Forces in Condensed Matter$
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Mike Finnis

Print publication date: 2003

Print ISBN-13: 9780198509776

Published to Oxford Scholarship Online: January 2010

DOI: 10.1093/acprof:oso/9780198509776.001.0001

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Pairwise potentials in simple metals

Pairwise potentials in simple metals

Interatomic Forces in Condensed Matter

Mike Finnis

Oxford University Press

This chapter shows how pairwise potentials for simple, s-p bonded metals, can be derived from first-principles. The starting point is jellium, and the ions are specified as pseudopotentials, local or non-local. The application of perturbation theory to second order in the pseudopotentials leads to the energy in the form of a density dependent, structure independent term plus a sum of density dependent, pairwise interactions between the ions. With the help of the Hellmann–Feynman theorem a simple physical interpretation is given in terms of interacting, spherically-symmetric pseudoatpms. A simple example using the Ashcroft empty core pseudopotential and the Thomas–Fermi approximation is worked through to illustrate the concepts. The use of a local density as a parameter within the pair potential is discussed.

Keywords:   pairwise potentials, simple metals, pseudopotentials, local density

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