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Assessment of Methods developed for the Kohn-Sham correlation energy within the framework of the Adiabatic-Connection-Fluctuation-Dissipation Theorem

Abstract

Compliance with the Lieb-Oxford bound for the indirect Coulomb energy and for the exchange-correlation energy is investigated for a number of density-functional methods methods based on the adiabatic-connection fluctuation-dissipation (ACFD) theorem to treat correlation. Furthermore, the correlation contribution to the pair density resulting from these methods is compared with highly accurate reference values for the helium atom and the hydrogen molecule at several bond distances. For molecules the Lieb-Oxford bound is obeyed by all considered methods. For the homogeneous electron gas it is violated by all methods for low electron densities. The simplest considered ACFD method, the direct random phase approximation (dRPA), violates the Lieb-Oxford bound much earlier than more advanced ACFD methods that, in addition to the simple Hartree kernel, take into account the exchange kernel and an approximate correlation kernel in the calculation of the correlation energy. While the dRPA yields quite poor correlation contributions to the pair density, those from more advanced ACFD methods are physically reasonable but still leave room for improvements in particular in the case of the stretched hydrogen molecule.

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Article information


Submitted
27 Apr 2020
Accepted
25 Jun 2020
First published
29 Jun 2020

Faraday Discuss., 2020, Accepted Manuscript
Article type
Paper

Assessment of Methods developed for the Kohn-Sham correlation energy within the framework of the Adiabatic-Connection-Fluctuation-Dissipation Theorem

J. Erhard, S. Fauser, E. Moerman, S. Kalaß, E. Trushin and A. Görling, Faraday Discuss., 2020, Accepted Manuscript , DOI: 10.1039/D0FD00047G

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