Jump to main content
Jump to site search


Exploring non-adiabatic approximations to the exchange–correlation functional of TDDFT

Author affiliations

Abstract

A decomposition of the exact exchange–correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non-adiabatic approximations. The components are expressed in terms of the exchange–correlation hole and the difference between the one-body density matrix of the interacting and Kohn–Sham systems, which must be approximated in terms of quantities accessible from the Kohn–Sham evolution. We explore several preliminary approximations, evaluate their fulfillment of known exact conditions, and test their performance on simple model systems for which available exact solutions indicate the significance of going beyond the adiabatic approximation.

Graphical abstract: Exploring non-adiabatic approximations to the exchange–correlation functional of TDDFT

Back to tab navigation

Supplementary files

Publication details

The article was received on 22 Jun 2018, accepted on 26 Sep 2018 and first published on 02 Oct 2018


Article type: Paper
DOI: 10.1039/C8CP03957G
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
  •   Request permissions

    Exploring non-adiabatic approximations to the exchange–correlation functional of TDDFT

    J. I. Fuks, L. Lacombe, S. E. B. Nielsen and N. T. Maitra, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP03957G

Search articles by author

Spotlight

Advertisements