Improving the exchange and correlation potential in density-functional approximations through constraints-Reference-Cited by-同舟云学术

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

Published:2020 Issue: Volume:224 Page:126-144
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Callow Timothy J.¹²³⁴⁵,Pearce Benjamin J.¹²³⁴,Pitts Tom¹²³⁴,Lathiotakis Nektarios N.⁶⁷⁸⁹^ORCID,Hodgson Matthew J. P.¹²³⁴^ORCID,Gidopoulos Nikitas I.¹²³⁴^ORCID

Affiliation:

1. Department of Physics

2. Durham University

3. Durham

4. UK

5. Max-Planck-Institut für Mikrostrukturphysik

6. Theoretical and Physical Chemistry Institute

7. National Hellenic Research Foundation

8. 116 35 Athens

9. Greece

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.

Funder

Leverhulme Trust

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/FD/D0FD00069H

Reference51 articles.

1. Adventures in DFT by a wavefunction theorist

2. The Importance of Being Inconsistent

3. Quantifying Density Errors in DFT

4. Progress at the interface of wave-function and density-functional theories

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