Showing physics.chem-phShow all
3 papers · 1 filter
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-ph2023
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…
physics.chem-ph2018
Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer
Fabian M. Faulstich, Mihály Máté, Andre Laestadius +8
In this article, we investigate the numerical and theoretical aspects of the coupled-cluster method tailored by matrix-product states. We investigate chemical properties of the use…