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  Improving the exchange and correlation potential in density-functional approximations through constraints

Callow, T. J., Pearce, B. J., Pitts, T., Lathiotakis, N., Hodgson, M. J. P., & Gidopoulos, N. I. (2020). Improving the exchange and correlation potential in density-functional approximations through constraints. Faraday Discussions, 224, 126-144. doi:10.1039/D0FD00069H.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0008-BAEE-B Version Permalink: https://hdl.handle.net/21.11116/0000-000F-CF62-A
Genre: Journal Article

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2020
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The Royal Society of Chemistry
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https://doi.org/10.1039/D0FD00069H (Publisher version)
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 Creators:
Callow, Timothy J.1, Author
Pearce, Benjamin J.2, Author
Pitts, Tom2, Author
Lathiotakis, Nektarios2, Author
Hodgson, Matthew J. P.2, Author
Gidopoulos, Nikitas I.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: We review and expand on our work to impose constraints on the effective Kohn–Sham (KS) potential of local and semi-local density-functional approximations. Constraining the minimisation of the approximate total energy density-functional invariably leads to an optimised effective potential (OEP) equation, the solution of which yields the KS potential. We review briefly our previous work on this and demonstrate with numerous examples that despite the well-known mathematical issues of the OEP with finite basis sets, our OEP equations are numerically robust. We demonstrate that appropriately constraining the ‘screening charge’ which corresponds to the Hartree, exchange and correlation potential not only corrects its asymptotic behaviour but also allows the exchange and correlation potential to exhibit a non-zero derivative discontinuity, a feature of the exact KS potential that is necessary for the accurate prediction of band-gaps in solids but very hard to capture with semi-local approximations.

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 Dates: 2020-07-062020-12-01
 Publication Status: Issued
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 Table of Contents: -
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 Identifiers: BibTex Citekey: P14004
DOI: 10.1039/D0FD00069H
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Title: Faraday Discussions
  Abbreviation : Faraday Discuss.
Source Genre: Journal
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Publ. Info: London : Royal Society of Chemistry
Pages: - Volume / Issue: 224 Sequence Number: - Start / End Page: 126 - 144 Identifier: ISSN: 1359-6640
CoNE: https://pure.mpg.de/cone/journals/resource/954925269326