Density functional partition theory with fractional occupations

Peter Elliott, Morrel H. Cohen, Adam Wasserman, Kieron Burke

Research output: Contribution to journalArticle

60 Scopus citations

Abstract

Partition theory (PT) is a formally exact methodology for calculating the density of any molecule or solid via separate calculations on individual fragments. Just as Kohn-Sham density functional theory (DFT) introduces noninteracting fermions in an effective potential that is defined to yield the exact density of the interacting problem, in PT a global effective potential is found that ensures that the sum of the fragment densities is that of the full system. By combining the two, density functional partition theory (DFPT) produces a DFT scheme that yields the (in principle) exact molecular density and energy via Kohn-Sham calculations on fragments. We give the full formalism and illustrate DFPT in the general case of noninteger fragment occupations.

Original languageEnglish (US)
Pages (from-to)827-833
Number of pages7
JournalJournal of Chemical Theory and Computation
Volume5
Issue number4
DOIs
StatePublished - Apr 14 2009

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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