Fields of study
Academic disciplines
Theoretical chemistry, quantum chemistry Physics Applied mathematics
Research projects
Ongoing research projects
-
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
Penz, Markus ; Laestadius, Andre (2025). Adaptation of Moreau-Yosida regularization to the modulus of convexity. arXiv.
Bakkestuen, Vebjørn Hallberg
;
Falmår, Vegard
;
Lotfigolian, Maryam
;
Penz, Markus
; Ruggenthaler, Michael;
Laestadius, Andre
(2025).
Quantum-Electrodynamical Density-Functional Theory Exemplified by the Quantum Rabi Model.
Journal of Physical Chemistry A.
Vol. 129.
https://doi.org/10.1021/acs.jpca.4c07690
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
Sutter, Sarina M;
Penz, Markus
; Ruggenthaler, Michael; Leeuwen, Robert van; Giesbertz, Klaas J H
(2024).
Solution of the υ-representability problem on a one-dimensional torus.
Journal of Physics A: Mathematical and Theoretical.
Vol. 57.
https://doi.org/10.1088/1751-8121/ad8a2a
