Applicability and improvements of range-separated hybrids

Project: Research

Description

The pros and cons of range-separated hybrids are investigated for the calculation of properties incorrectly described by conventional DFT approaches: bond length alternation, charge-transfer states, nonlinear optical properties ... In addition, we optimise the attenuation parameters and compare with other DFT schemes.
AcronymLR-DFT
StatusFinished
Effective start/end date1/09/0631/12/10

Keywords

  • bond length alternation
  • long-range effects
  • DFT
  • LR-DFT
  • nonlinear optics
  • charge-transfer