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physics.chem-ph2025
Neural network approximation of regularized density functionals
Mihály A. Csirik, Andre Laestadius, Mathias Oster
Density functional theory is one of the most efficient and widely used computational methods of quantum mechanics, especially in fields such as solid state physics and quantum chem…
physics.chem-ph2024
Exchange-only virial relation from the adiabatic connection
Andre Laestadius, Mihály A. Csirik, Markus Penz +4
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 u…