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

Fuks, J. I., Lacombe, L., Nielsen, S. E. B., & Maitrab, N. T. (2018). Exploring non-adiabatic approximations to the exchange–correlation functional of TDDFT. Physical Chemistry Chemical Physics, 20(41), 26145-26160. doi:10.1039/C8CP03957G.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0002-7479-4 Version Permalink: http://hdl.handle.net/21.11116/0000-0003-A32F-1
Genre: Journal Article

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 Creators:
Fuks, J. I.1, Author
Lacombe, L.2, Author
Nielsen, S. E. B.3, 4, Author              
Maitrab, N. T.2, Author
Affiliations:
1Departamento de Física and IFIBA, FCEN, Universidad de Buenos Aires,, ou_persistent22              
2Department of Physics and Astronomy, Hunter College and the Graduate Center of the City University of New York, ou_persistent22              
3Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
4Center for Free-Electron Laser Science, ou_persistent22              

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 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.

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Language(s): eng - English
 Dates: 2018-06-222018-09-262018-10-022018-11-07
 Publication Status: Published in print
 Pages: 16
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1039/C8CP03957G
arXiv: 1806.10267
 Degree: -

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Project name : Financial support from the US National Science Foundation CHE-1566197 (NTM) and the Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award DE-SC0015344 (JIF and LL) is also gratefully acknowledged. JIF acknowledges CONICET Argentina. SEBN acknowledges financial support from the European Research Council (ERC-2015-AdG-694097) and European Union’s H2020 programme under GA no. 676580 (NOMAD).
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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: 16 Volume / Issue: 20 (41) Sequence Number: - Start / End Page: 26145 - 26160 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1