About
- Academic interests: mathematical quantum chemistry
- Research: Andre’s research interest is mathematical quantum chemistry. During his PhD he worked on the mathematical formulation of density-functional theory for systems included magnetic fields. After that Andre focused for many years on coupled-cluster theory and its many variants and with a special interest to be able to describe also excited states and not just the ground state. Most central to Andre´s research at the moment is the Moreau-Yosida regularization and its application in density-functional theory.
- Current projects: PI of two projects REGAL (ERC funded) and CCerror (RCN funded). The ERC funded project REGAL (https://uni.oslomet.no/regal/) started Sept. 2022. The aim of this project is to investigate density-functional theory in a lossless (Moreau-Yosida) regularized setting.
- Academic Degrees (from Royal Institute of Technology, Stockholm, Sweden):
- Master of Science in Biotechnology (September 2008, final grade: 5.0/5.0, Thesis 5.0/5.0)
- Ph.D in applied mathematics (June 2014, supervisor: M. Benedicks, co-supervisors: A. Szepessy and O. Vahtras)
- Teachings:
- Spring 2023: MEK2200 Statistics and Risk Management
- Autumn 2023: ACIT4310 Applied and Computational Mathematics
Fields of study
Academic disciplines
Subject areas
Research groups
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
Herbst, Michael F.;
Bakkestuen, Vebjørn Hallberg
;
Laestadius, Andre
(2024).
Kohn-Sham inversion with mathematical guarantees.
arXiv.
https://doi.org/10.48550/arXiv.2409.04372
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
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
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
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
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
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
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
Faulstich, Fabian M.;
Laestadius, Andre
(2023).
Homotopy continuation methods for coupled-cluster theory in quantum chemistry.
9 p.
Molecular Physics.
https://doi.org/10.1080/00268976.2023.2258599
