Browsing Publikasjoner fra Cristin by Author "Tancogne-Dejean, Nicolas"
Now showing items 1-2 of 2
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Exchange energies with forces in density-functional theory
Tancogne-Dejean, Nicolas; Penz, Markus; Laestadius, Andre; Csirik, Mihaly Andras; Ruggenthaler, Michael; Rubio, Angel (Peer reviewed; Journal article, 2024)We propose exchanging the energy functionals in ground-state density-functional theory with physically equivalent exact force expressions as a new promising route toward approximations to the exchange–correlation potential ... -
Exchange-only virial relation from the adiabatic connection
Laestadius, Andre; Csirik, Mihaly Andras; Penz, Markus; Tancogne-Dejean, Nicolas; Ruggenthaler, Michael; Rubio, Angel; Helgaker, Trygve (Peer reviewed; Journal article, 2024)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 ...