Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals

Abstract

Long-range corrected hybrids represent an increasingly popular class of functionals for density functional theory (DFT) that have proven to be very successful for a wide range of chemical applications. In this Communication, we examine the performance of these functionals for time-dependent (TD)DFT descriptions of triplet excited states. Our results reveal that the triplet energies are particularly sensitive to the range-separation parameter; this sensitivity can be traced back to triplet instabilities in the ground state coming from the large effective amounts of Hartree-Fock exchange included in these functionals. As such, the use of standard long-range corrected functionals for the description of triplet states at the TDDFT level is not recommended.

Document Details

Document Type
Pub Defense Publication
Publication Date
Oct 21, 2011
Source ID
10.1063/1.3656734

Entities

People

  • Cai-rong Zhang
  • Jean-Luc BrĂ©das
  • John S. Sears
  • Thomas Koerzdoerfer

Organizations

  • Air Force Office of Scientific Research
  • Georgia Tech

Tags

Fields of Study

  • Physics

Readers

  • Quantum Chemistry
  • Systems Analysis and Design

Technology Areas

  • Space