Exchange-only virial relation from the adiabatic connection.

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ID: 278186
2024
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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 vxcλ, which exists by assumption of v-representability. On the other hand, a local-exchange potential vx is not warranted to exist as such a limit.
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laestadius2024exchangeonlythe Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Laestadius, Andre;Csirik, Mihály A;Penz, Markus;Tancogne-Dejean, Nicolas;Ruggenthaler, Michael;Rubio, Angel;Helgaker, Trygve;
Journal The Journal of Chemical Physics
Year 2024
DOI
084115
URL
Keywords
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