Asymptotic behavior of exact exchange for slabs : beyond the leading order

  • Far outside the surface of slabs, the exact exchange (EXX) potential vx falls off as −1/z , if z denotes the direction perpendicular to the surface and the slab is localized around z=0 . Similarly, the EXX energy density ex behaves as −n/(2z) , where n is the electron density. Here, an alternative proof of these relations is given, in which the Coulomb singularity in the EXX energy is treated in a particularly careful fashion. This new approach allows the derivation of the next-to-leading order contributions to the asymptotic vx and ex . It turns out that in both cases, the corrections are proportional to 1/z2 in general.

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Author:Eberhard EngelGND
URN:urn:nbn:de:hebis:30:3-472267
DOI:https://doi.org/10.3390/computation6020035d
ISSN:2079-3197
Parent Title (English):Computation
Publisher:MDPI
Place of publication:Basel
Document Type:Article
Language:English
Year of Completion:2018
Date of first Publication:2018/04/29
Publishing Institution:Universitätsbibliothek Johann Christian Senckenberg
Release Date:2018/08/14
Tag:asymptotic behavior; density functional theory; exact exchange; slabs
Volume:6
Issue:2, Art. 35
Page Number:15
First Page:1
Last Page:15
Note:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
HeBIS-PPN:453769853
Institutes:Physik / Physik
Wissenschaftliche Zentren und koordinierte Programme / Center for Scientific Computing (CSC)
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik
PACS-Classification:70.00.00 CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES / 71.00.00 Electronic structure of bulk materials (see section 73 for electronic structure of surfaces, interfaces, low-dimensional structures, and nanomaterials; for electronic structure of superconductors, see 74.25.Jb) / 71.15.-m Methods of electronic structure calculations (see also 31.15.-p Calculations and mathematical techniques in atomic and molecular physics)
70.00.00 CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES / 71.00.00 Electronic structure of bulk materials (see section 73 for electronic structure of surfaces, interfaces, low-dimensional structures, and nanomaterials; for electronic structure of superconductors, see 74.25.Jb) / 71.15.-m Methods of electronic structure calculations (see also 31.15.-p Calculations and mathematical techniques in atomic and molecular physics) / 71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Sammlungen:Universitätspublikationen
Open-Access-Publikationsfonds:Physik
Licence (German):License LogoCreative Commons - Namensnennung 4.0

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