Partition density-functional theory

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

Research output: Contribution to journalArticlepeer-review

117 Scopus citations

Abstract

Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment densities. An example is given and consequences discussed.

Original languageEnglish (US)
Article number024501
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume82
Issue number2
DOIs
StatePublished - Aug 19 2010

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics

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