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Marius Kadek

Current Position

Researcher at UiT – The Arctic University of Norway, Tromsø, Norway.

Involvement in ReSpect

Marius Kadek started working in the ReSpect team during his Master studies of theoretical physics at Comenius University, Bratislava. He was working in the group of Prof. Vladimir Malkin on the development of the solver for the time-dependent Dirac–Kohn–Sham equation that is part of the TDSCF library in ReSpect. Later he used the time propagation method to study X-ray spectroscopy of molecules. In 2014 he moved to Tromsø to begin his PhD project in the group of Prof. Kenneth Ruud. His task was to develop a method for obtaining relativistic (four-component) band structures of two- and three-dimensional solid-state materials using the Gaussian-type basis functions. He is the main author of the pSCF (Bloch SCF) library in ReSpect.

See a detailed CV

Research Interests
  • relativistic electronic structure of solids
  • electron dynamics (real-time TDDFT)
  • relativistic methods in quantum chemistry
Teaching Assistant
  • FYS-2000 Quantum mechanics (2016–2017, University of Tromsø)
  • FYS-2001 Statistical physics and thermodynamics (Fall 2014, University of Tromsø)
  • 1-FYZ-251/15 Theoretical mechanics (Fall 2013, Comenius University)
  • 2014–2018: Doctor of Philosophy (PhD); Faculty of Science and Technology, University of Tromsø, Norway
  • 2011–2013: Master of Science; Faculty of Mathematics, Physics and Informatics, Comenius University, Slovakia
  • 2008–2011: bachelor's degree; Faculty of Mathematics, Physics and Informatics, Comenius University, Slovakia

M. Kadek, L. Konecny, and M. Repisky
Relativistic Real-Time Methods.
In: Yanez, Manuel and Boyd, Russell J. (eds.) Comprehensive Computational Chemistry, Vol. 3, Elsevier , 200–228 (2024)
[View at Publisher]

E. Hauge, H. E. Kristiansen, L. Konecny, M. Kadek, M. Repisky, and T. B. Pedersen
Cost-Efficient High-Resolution Linear Absorption Spectra through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory
J. Chem. Theory Comput. 19, 7764–7775 (2023)
[Open Access]

M. Kadek, B. Wang, M. Joosten, W.-Ch. Chiu, F. Mairesse, M. Repisky, K. Ruud, and A. Bansil
Band structures and Z2 invariants of two-dimensional transition metal dichalcogenide monolayers from fully relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals
Phys. Rev. Materials 7, 26625 (2023)
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T. Moitra, L. Konecny, M. Kadek, A. Rubio, and M. Repisky
Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy
J. Phys. Chem. Lett. 14, 1714–1724 (2023)
[Open Access]

M. Repisky, S. Komorovsky, M. Kadek, L. Konecny, U. Ekstrom, E. Malkin, M. Kaupp, K. Ruud, O. L. Malkina, and V. G. Malkin
ReSpect: Relativistic spectroscopy DFT program package
J. Chem. Phys. 152, 184101 (2020)
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M. Kadek, M. Repisky, and K. Ruud
All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions
Phys. Rev. B 99, 205103 (2019)
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L. Konecny, M. Kadek, S. Komorovsky, K. Ruud, and M. Repisky
Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies
J. Chem. Phys. 149, 204104 (2018)
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L. Konecny, M. Kadek, S. Komorovsky, O. L. Malkina, K. Ruud, and M. Repisky
Acceleration of relativistic electron dynamics by means of X2C transformation: application to the calculation of nonlinear optical properties
J. Chem. Theory Comput. 12, 5823–5833 (2016)
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M. Kadek, L. Konecny, B. Gao, M. Repisky, and K. Ruud
X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix
Phys. Chem. Chem. Phys. 17, 22566–22570 (2015)
[Open Access]

M. Repisky, L. Konecny, M. Kadek, S. Komorovsky, O. L. Malkin, V. G. Malkin, and K. Ruud
Excitation energies from real-time propagation of the four-component Dirac-Kohn-Sham equation
J. Chem. Theory Comput. 11, 980–991 (2015)
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Our Contacts

Hylleraas Centre
Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway