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  Accurate real-time evolution of electron densities and ground-state properties from generalized Kohn-Sham theory

Hodgson, M. J. P., & Wetherell, J. (2020). Accurate real-time evolution of electron densities and ground-state properties from generalized Kohn-Sham theory. Physical Review A, 101(3): 032502. doi:0.1103/PhysRevA.101.032502.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0008-BAF4-3 Version Permalink: https://hdl.handle.net/21.11116/0000-000F-CF33-F
Genre: Journal Article

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PhysRevA.101.032502.pdf (Publisher version), 547KB
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2020
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https://doi.org/10.1103/PhysRevA.101.032502 (Publisher version)
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 Creators:
Hodgson, M. J. P.1, Author
Wetherell, J.2, Author
Affiliations:
1Max Planck Institute of Microstructure Physics, Max Planck Society, Weinberg 2, 06120 Halle, DE, ou_2415691              
2External Organizations, ou_persistent22              

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 Abstract: The exact static and time-dependent Kohn-Sham (KS) exchange-correlation potential is extremely challenging to approximate as it is a local multiplicative potential that depends on the electron density everywhere in the system. The KS approach can be generalized by allowing part of the potential to be spatially nonlocal. We take this nonlocal part to be that of unrestricted Hartree-Fock theory. The additional local correlation potential in principle ensures that the single-particle density exactly equals the many-body density. In our case, the local correlation potential is predominantly nearsighted in its dependence on the density and hence an (adiabatic) local-density approximation to this potential yields accurate ground-state properties and real-time densities for one-dimensional test systems.

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 Dates: 2020-03-02
 Publication Status: Issued
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 Identifiers: BibTex Citekey: P13884
DOI: 0.1103/PhysRevA.101.032502
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Title: Physical Review A
  Other : Physical Review A: Atomic, Molecular, and Optical Physics
  Other : Phys. Rev. A
Source Genre: Journal
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Publ. Info: New York, NY : American Physical Society
Pages: - Volume / Issue: 101 (3) Sequence Number: 032502 Start / End Page: - Identifier: ISSN: 1050-2947
CoNE: https://pure.mpg.de/cone/journals/resource/954925225012_2