59 citations · 377 across the 38 of their papers we have counts for
20 papers · 1 filter
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…
Regularised density-potential inversion for periodic systems: application to exact exchange in one dimension
Oliver M. Bohle, Maryam Lotfigolian, Andre Laestadius +1
A detailed convex analysis-based formulation of density-functional theory for periodic systems in arbitrary dimensions is presented. The electron-electron interaction is taken to b…
Kohn-Sham inversion with mathematical guarantees
Michael F. Herbst, Vebjørn H. Bakkestuen, Andre Laestadius
We use an exact Moreau-Yosida regularized formulation to obtain the exchange-correlation potential for periodic systems. We reveal a profound connection between rigorous mathematic…
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…
The structure of the density-potential mapping. Part II: Including magnetic fields
Markus Penz, Erik I. Tellgren, Mihály A. Csirik +2
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by…
The -diagnostic -- an a posteriori error assessment for single-reference coupled-cluster methods
Fabian M. Faulstich, Håkon E. Kristiansen, Mihaly A. Csirik +3
We propose a novel a posteriori error assessment for the single-reference coupled-cluster (SRCC) method called the -diagnostic. We provide a derivation of the -diagnostic tha…