Exploration of approximations of the kinetic-exchange-correlation energy

Susan B. Sinnott, Cynthia L. Kelchner, Andrew E. DePristo

Research output: Contribution to journalArticle

2 Scopus citations

Abstract

We present the results of our work to estimate the many-body kinetic-exchange-correlation energy with a two-body approximation. The approximation does not use any adjustable parameters or any functional form. Results of this approximation used within the corrected effective medium method in place of exact numerical integration are provided for Ni, Cu, Rh, Pd, and Ag. Systems that are studied include diatomics, surfaces and the bulk lattice. Among the quantities calculated are surface energies, energies of formation for various bimetallic solids, and the barriers and predicted mechanism of the diffusion of Cu on Cu(100). Finally, we discuss the validity of approximating a many-body energy with a two-body function.

Original languageEnglish (US)
Pages (from-to)1816-1823
Number of pages8
JournalJournal of Chemical Physics
Volume99
Issue number3
DOIs
StatePublished - Jan 1 1993

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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