Lieb–Oxford bound and pair correlation functions for density-functional methods based on the adiabatic-connection fluctuation-dissipation theorem-Reference-Cited by-同舟云学术

Lieb–Oxford bound and pair correlation functions for density-functional methods based on the adiabatic-connection fluctuation-dissipation theorem

Published:2020 Issue: Volume:224 Page:79-97
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Erhard Jannis¹²³^ORCID,Fauser Steffen¹²³,Kalaß Simon¹²³,Moerman Evgeny¹²³,Trushin Egor¹²³^ORCID,Görling Andreas¹²³^ORCID

Affiliation:

1. Lehrstuhl für Theoretische Chemie

2. 91058 Erlangen

3. Germany

Abstract

Compliance with the Lieb–Oxford bound is investigated for density-functional methods based on the ACFD theorem to treat correlation. Correlation pair densities resulting from such methods are compared with highly accurate reference values.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/FD/D0FD00047G

Reference114 articles.

1. R. G. Parr and W.Yang , Density-Functional Theory of Atoms and Molecules , Oxford University Press , Oxford , 1989

2. R. M. Dreizler and E. K. U.Gross , Density Functional Theory , Springer , Heidelberg , 1990

3. W. Koch and M. C.Holthausen , A Chemist’s Guide to Density Functional Theory , Wiley-VCH , New York , 2000

4. Generalized Kohn-Sham schemes and the band-gap problem

Cited by 1 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Scaledσ-functionals for the Kohn–Sham correlation energy with scaling functions from the homogeneous electron gas;The Journal of Chemical Physics;2022-09-21