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Exchange-only virial relation from the adiabatic connection.

Authors :
Laestadius, Andre
Csirik, Mihály A.
Penz, Markus
Tancogne-Dejean, Nicolas
Ruggenthaler, Michael
Rubio, Angel
Helgaker, Trygve
Source :
Journal of Chemical Physics; 2/28/2024, Vol. 160 Issue 8, p1-7, 7p
Publication Year :
2024

Abstract

The exchange-only virial relation due to Levy and Perdew is revisited. Invoking the adiabatic connection, we introduce the exchange energy in terms of the right-derivative of the universal density functional w.r.t. the coupling strength λ at λ = 0. This agrees with the Levy–Perdew definition of the exchange energy as a high-density limit of the full exchange–correlation energy. By relying on v-representability for a fixed density at varying coupling strength, we prove an exchange-only virial relation without an explicit local-exchange potential. Instead, the relation is in terms of a limit (λ ↘ 0) involving the exchange–correlation potential v x c λ , which exists by assumption of v-representability. On the other hand, a local-exchange potential v<subscript>x</subscript> is not warranted to exist as such a limit. [ABSTRACT FROM AUTHOR]

Subjects

Subjects :
DENSITY
DEFINITIONS

Details

Language :
English
ISSN :
00219606
Volume :
160
Issue :
8
Database :
Complementary Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
175757123
Full Text :
https://doi.org/10.1063/5.0184934