Interatomic potentials including chemistry

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

Beginning from two theories, classical and quantum mechanical, as realized in terms of Newton’s second law and the time-independent Schrödinger equation, we put forth a framework for understanding the development of atomistic potentials that include chemistry. Our analysis introduces, explains, and exploits the Fragment Hamiltonian approach to the electronic structure of molecular and condensed matter systems. Illustrations of the Fragment Hamiltionian display the roles of various physical concepts in the formation of these atomistic potentials. Electron density fluctuations are clearly seen as essential to the realistic description of interatomic interactions over a large range of nuclear (ionic) configurations. Finally, we present a novel approach to the parameterization of interatomic potentials that explicitly include the effect of charge fluctuations, the environment-dependent dynamic charge potential.

Original languageEnglish (US)
Title of host publicationSpringer Series in Materials Science
PublisherSpringer Verlag
Pages107-194
Number of pages88
Volume226
DOIs
StatePublished - 2016

Publication series

NameSpringer Series in Materials Science
Volume226
ISSN (Print)0933033X

ASJC Scopus subject areas

  • Materials Science(all)

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