Efficient exact exchange approximations in density-functional theory

A Hesselmann*, FR Manby

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)

25 Citations (Scopus)

Abstract

Two approaches to approximate the Slater potential component of local exact exchange of density-functional theory are investigated. The first approach employs density fitting of the electrostatic potential integrals over two occupied orbitals and the other approach approximates the "exact" Slater potential with the potential derived from the Becke-Roussel [Phys. Rev. A. 39, 3761 (1989)] model of the exchange hole. In both cases significant time savings can be achieved for larger systems compared to the calculation of the numerical Slater potential. It is then analyzed how well the orbitals obtained from the various total exchange potentials reproduce Hartree-Fock energies and molecular properties. A large range of atoms and small molecules has been utilized, including the three DNA bases adenine, thymine, and cytosine. (c) 2005 American Institute of Physics.

Translated title of the contributionEfficient exact exchange approximations in density functional theory
Original languageEnglish
Article number164116
Pages (from-to)164116-1 - 164116-11
Number of pages11
JournalJournal of Chemical Physics
Volume123
Issue number16
DOIs
Publication statusPublished - 22 Oct 2005

Bibliographical note

Publisher: American Institute of Physics

Keywords

  • BASIS-SETS
  • ORBITALS
  • MODEL
  • CORRELATION POTENTIALS
  • MOLECULAR CALCULATIONS
  • MP2
  • ENERGY
  • FITTING APPROXIMATIONS
  • HYDROGEN
  • HARTREE-FOCK

Fingerprint Dive into the research topics of 'Efficient exact exchange approximations in density-functional theory'. Together they form a unique fingerprint.

Cite this