Tuned range-separated hybrids in density functional theory

Roi Baer*, Ester Livshits, Ulrike Salzner

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

613 Scopus citations

Abstract

We review density functional theory (DFT) within the Kohn-Sham (KS) and the generalized KS (GKS) frameworks from a theoretical perspective for both time-independent and time-dependent problems. We focus on the use of range-separated hybrids within a GKS approach as a practical remedy for dealing with the deleterious long-range self-repulsion plaguing many approximate implementations of DFT. This technique enables DFT to be widely relevant in new realms such as charge transfer, radical cation dimers, and Rydberg excitations. Emphasis is put on a new concept of system-specific range-parameter tuning, which introduces predictive power in applications considered until recently too difficult for DFT.

Original languageAmerican English
Pages (from-to)85-109
Number of pages25
JournalAnnual Review of Physical Chemistry
Volume61
DOIs
StatePublished - 5 May 2010

Keywords

  • Charge-transfer excitations
  • Ionization potentials
  • Rydberg states
  • Self-interaction
  • Time-dependent density functional theory

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