English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
Add to Basket
 Local TagsRelease HistoryDetailsSummary
  Density-inversion method for the Kohn-Sham potential: Role of the screening density

Callow, T. J., Lathiotakis, N., & Gidopoulos, N. I. (2020). Density-inversion method for the Kohn-Sham potential: Role of the screening density. The Journal of Chemical Physics, 152(16): 164114. doi:10.1063/5.0005781.

Item is

 

show all hide all

Basic

show hide
Item Permalink: https://hdl.handle.net/21.11116/0000-0008-7EC6-C Version Permalink: https://hdl.handle.net/21.11116/0000-0009-4FC7-F
Genre: Journal Article

Files

show Files
hide Files
:
5.0005781.pdf (Publisher version), 2MB
 
File Permalink:
-
Name:
5.0005781.pdf
Description:
Archivkopie
OA-Status:
Visibility:
Private
MIME-Type / Checksum:
application/pdf
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-

Locators

show
hide
Locator:
https://doi.org/10.1063/5.0005781 (Publisher version)
Description:
-
OA-Status:

Creators

show
hide
 Creators:
Callow, Timothy J.1, Author
Lathiotakis, Nektarios2, 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              

Content

show
hide
Free keywords: -
 Abstract: We present a method to invert a given density and find the Kohn–Sham (KS) potential in Density Functional Theory (DFT) that shares the density. Our method employs the concept of screening density, which is naturally constrained by the inversion procedure and thus ensures that the density being inverted leads to a smooth KS potential with correct asymptotic behavior. We demonstrate the applicability of our method by inverting both local and non-local (Hartree-Fock and coupled cluster) densities; we also show how the method can be used to mitigate the effects of self-interactions in common DFT potentials with appropriate constraints on the screening density.

Details

show
hide
Language(s):
 Dates: 2020-04-29
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: BibTex Citekey: P13933
DOI: 10.1063/5.0005781
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: The Journal of Chemical Physics
  Abbreviation : J. Chem. Phys.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 152 (16) Sequence Number: 164114 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226