Research projects
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REGAL
The project researches Moreau-Yosida regularization in density-functional theory (DFT). Of particular interest is Kohn-Sham-DFT that uses one-particle orbitals to represent the one-body density.
Publications and research
Scientific publications
Bakkestuen, Vebjørn Hallberg
;
Csirik, Mihaly Andras
;
Laestadius, Andre
;
Penz, Markus
(2024).
Quantum-electrodynamical density-functional theory for the Dicke Hamiltonian.
arXiv.org.
https://doi.org/10.48550/arXiv.2409.13767
Laestadius, Andre
;
Csirik, Mihaly Andras
; Penz, Markus; Tancogne-Dejean, Nicolas; Ruggenthaler, Michael; Rubio, Angel; Helgaker, Trygve
(2024).
Exchange-only virial relation from the adiabatic connection.
Journal of Chemical Physics.
Vol. 160.
https://doi.org/10.1063/5.0184934
Tancogne-Dejean, Nicolas; Penz, Markus;
Laestadius, Andre
;
Csirik, Mihaly Andras
; Ruggenthaler, Michael; Rubio, Angel
(2024).
Exchange energies with forces in density-functional theory.
Journal of Chemical Physics.
Vol. 160.
https://doi.org/10.1063/5.0177346
Faulstich, Fabian M.; Kristiansen, Håkon Emil;
Csirik, Mihaly Andras
; Kvaal, Simen; Pedersen, Thomas Bondo;
Laestadius, Andre
(2023).
The S-diagnostic - an a posteriori error assessment for single-reference coupled-cluster methods.
14 p.
Journal of Physical Chemistry A.
Vol. 127.
https://doi.org/10.1021/acs.jpca.3c01575
Penz, Markus;
Tellgren, Erik Ingemar
;
Csirik, Mihaly Andras
; Ruggenthaler, Michael;
Laestadius, Andre
(2023).
The Structure of the Density-Potential Mapping. Part II: Including Magnetic Fields.
ACS Physical Chemistry Au.
https://doi.org/10.1021/acsphyschemau.3c00006
Penz, Markus;
Tellgren, Erik Ingemar
;
Csirik, Mihaly Andras
; Ruggenthaler, Michael;
Laestadius, Andre
(2023).
The Structure of Density-Potential Mapping. Part I: Standard Density-Functional Theory.
ACS Physical Chemistry Au.
Vol. 3.
https://doi.org/10.1021/acsphyschemau.2c00069
Penz, Markus;
Csirik, Mihaly Andras
;
Laestadius, Andre
(2023).
Density-potential inversion from Moreau-Yosida regularization.
Electronic Structure.
Vol. 5.
https://doi.org/10.1088/2516-1075/acc626
Csirik, Mihaly Andras
;
Laestadius, Andre
(2023).
Coupled-Cluster theory revisited: Part II: Analysis of the single-reference Coupled-Cluster equations.
38 p.
ESAIM: Mathematical Modelling and Numerical Analysis (ESAIM: M2AN).
Vol. 57.
https://doi.org/10.1051/m2an/2022099
Csirik, Mihaly Andras
;
Laestadius, Andre
(2023).
Coupled-Cluster theory revisited: Part I: Discretization.
25 p.
ESAIM: Mathematical Modelling and Numerical Analysis (ESAIM: M2AN).
Vol. 57.
https://doi.org/10.1051/m2an/2022094
Homa, G.; Csordás, A.;
Csirik, Mihály András
; Bernád, J.Z.
(2020).
Range of applicability of the Hu-Paz-Zhang master equation.
Physical Review A (PRA).
Vol. 102.
https://doi.org/10.1103/PhysRevA.102.022206