Researcher at UiT–The Arctic University of Norway, Tromsø, Norway
MSCA Fellow at Comenius University, Bratislava, Slovakia (7/2022-6/2025)

Michal Repisky received his Ph.D. degree from the Slovak Academy of Sciences in 2009 under supervision of Prof. Vladimir Malkin and spent 3 years as a postdoctoral fellow in Tromsø (Norway) with Prof. Kenneth Ruud, before starting his professional career as a junior researcher at the Department of Chemistry, University of Tromsø. From 2022, he holds the principal investigator position at the Hylleraas Centre for Quantum Molecular Sciences, Norwegian Centre of Excellence. Currently, he also pursues a three-years long Marie Sklodowska-Curie fellowship program SASPRO2, co-funded by the European Commission under the Horizon 2020 and based at Comenius University in Bratislava, Slovakia.

Michal Repisky’s main research interests are development and application of modern relativistic ab-initio electronic structure methods based on the multicomponent Pauli and Dirac formalism for the study of molecular and material properties, with a particular focus on magnetic resonance phenomena. Additional interests include response theory for molecules and solids, real-time electron dynamics, and high-performance computing. He is also the main developer of relativistic quantum chemistry DFT program, ReSpect (www.respectprogram.org).

In the ReSpect program, Michal Repisky is the main author of several libraries such as

• SCF library (SCFun)
• integral library (InteRest)
• two-electron Fock library (TwoFock)
• real-time electron dynamics library (TDSCF)
• exchange-correlation potential library (DFTLIB)

and contributing author to the molecular property library (MAG). In addition, he is responsible for developing and maintaining the parallelision framework within ReSpect.

• KJE-8102 Computational Chemistry
• KJE-8104 Relativistic quantum chemistry
• PhD supervisor of Rasmus Vikhamar-Sandberg (2022-present)
• PhD supervisor of Sylvia Kaviraj (2023-present)
• PhD co-supervisor of Marc Joosten (2017-present)
• PhD co-supervisor of Marius Kadek (2014-2018)
• PhD co-supervisor of Lukas Konecny (2013-2017)

• Scopus
• Publons
• Google Scholar

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)
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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]

L. Konecny, S. Komorovsky, J. Vicha, K. Ruud, and M. Repisky
Exact two-component TDDFT with simple two-electron picture-change corrections: X-ray absorption spectra near L- and M-edges of four-component quality at two-component cost
J. Phys. Chem. A 127, 1360–1376 (2023)
[Open Access]

S. Knecht, M. Repisky, H. J. Aa. Jensen, and T. Saue
Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple
J. Chem. Phys. 157, 114106 (2022)
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D. Misenkova, F. Lemken, M. Repisky, J. Noga, O. L. Malkina, and S. Komorovsky
The four-component DFT method for the calculation of the EPR g-tensor using a restricted magnetically balanced basis and London atomic orbitals
J. Chem. Phys. 157, 164114 (2022)
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L. Konecny, J. Vícha, S. Komorovsky, K. Ruud, and M. Repisky
Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory
Inorg. Chem. 61, 830–846 (2022)
[Open Access]

B. Senjean, S. Sen, M. Repisky, G. Knizia, and L. Visscher
Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors
J. Chem. Theory Comput. 17, 1337–1354 (2021)
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J. V. Pototschnig, A. Papadopoulos, D. I. Lyakh, M. Repisky, L. Halbert, A. S. P. Gomes, H. J. Aa. Jensen, and L. Visscher
Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures
J. Chem. Theory Comput. 17, 5509−5529 (2021)
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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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S. Komorovsky, K. Jakubowska, P. Swider, M. Repisky, and M. Jaszunski
NMR spin-spin coupling constants derived from relativistic four-component DFT theory: analysis and visualization
J. Phys. Chem. A 124, 5157–5169 (2020)
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A. Antusek, and M. Repisky
NMR absolute shielding scales and nuclear magnetic dipole moments of transition metal nuclei
Phys. Chem. Chem. Phys. 22, 7065–7076 (2020)
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L. Konecny, M. Repisky, K. Ruud, and S. Komorovsky
Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations
J. Chem. Phys. 151, 194112 (2019)
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S. Komorovsky, P. Cherry, and M. Repisky
Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems
J. Chem. Phys. 151, 184111 (2019)
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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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B. Helmich-Paris, M. Repisky, and L. Visscher
Relativistic Cholesky-decomposed density matrix MP2
Chem. Phys. 518, 38–46 (2019)
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A. C. Castro, H. Fliegl, M. Cascella, T. Helgaker, M. Repisky, S. Komorovsky, M. Á. Medrano, A. G. Quiroga, and M. Swart
Four-component relativistic 31P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations
Dalton Trans. 48, 8076–8083 (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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J. Vicha, S. Komorovsky, M. Repisky, R. Marek, and M. Straka
Relativistic spin–orbit heavy atom on the light atom NMR chemical shifts: general trends across the periodic table explained
J. Chem. Theory Comput. 14, 3025–3039 (2018)
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L. Jeremias, J. Novotny, M. Repisky, S. Komorovsky, and R. Marek
Interplay of Through-Bond Hyperfine and Substituent Effects on the NMR Chemical Shifts in Ru(III) Complexes
Inorg. Chem. 57, 8748–8759 (2018)
[Open Access]

P.A.B. Haase, M. Repisky, S. Komorovsky, J. Bendix, and S.P.A. Sauer
Relativistic DFT calculations of hyperfine coupling constants in 5d hexafluorido complexes: [ReF6]2− and [IrF6]2−
Chem. Eur. J. 24, 5124–5133 (2018)
[Open Access]

R. D. Remigio, M. Repisky, S. Komorovsky, P. Hrobarik, L. Frediani, and K. Ruud
Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts
Mol. Phys. 115, 214–227 (2017)
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J. Novotny, J. Vicha, P. L. Bora, M. Repisky, M. Straka, S. Komorovsky, and R. Marek
Linking the character of the metal–ligand bond to the ligand NMR shielding in transition-metal complexes: NMR contributions from spin–orbit coupling
J. Chem. Theory Comput. 13, 3586–3601 (2017)
[Open Access]

M. Hanni, P. Lantto, M. Repisky, J. Mares, B. Saam and Juha Vaara
Electron and nuclear spin polarization in Rb-Xe spin-exchange optical hyperpolarization
Phys. Rev. A 95, 032509 (2017)
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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. Repisky, S. Komorovsky, R. Bast, and K. Ruud
Relativistic calculations of nuclear magnetic resonance parameters
In: Jackowski and Jaszunski (eds.) Gas Phase NMR, The Royal Society of Chemistry , 267–303 (2016)
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S. Komorovsky, M. Repisky, and L. Bucinsky
New quantum number for the many-electron Dirac-Coulomb Hamiltonian
Phys. Rev. A 94, 052104 (2016)
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B. Helmich-Paris, M. Repisky, and L. Visscher
Laplace-transformed atomic orbital-based Møller–Plesset perturbation theory for relativistic two-component Hamiltonians
J. Chem. Phys. 145, 014107 (2016)
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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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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]

S. Komorovsky, M. Repisky, E. Malkin, T. B. Demissie, K. Ruud
Four-component relativistic density-functional theory calculations of nuclear spin−rotation constants: relativistic effects in p‐block hydrides
J. Chem. Theory Comput. 11, 3729–3739 (2015)
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S. Gohr, P. Hrobarik, M. Repisky, S. Komorovsky, K. Ruud, and M. Kaupp
Four-component relativistic density functional theory calculations of EPR g- and hyperfine-coupling tensors using hybrid functionals: validation on transition-metal complexes with large tensor anisotropies and higher-order spin-orbit effects
J. Phys. Chem. A 119, 12892–12905 (2015)
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M. Hrda, T. Kulich, M. Repisky, J. Noga, O. L. Malkina, and V. G. Malkin
Implementation of the diagonalization‐free algorithm in the self‐consistent field procedure within the four‐component relativistic scheme
J. Comput. Chem. 35, 1725–1737 (2014)
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S. Komorovsky, M. Repisky, K. Ruud, O. L. Malkina, and V. G. Malkin
Four-component relativistic density functional theory calculations of NMR shielding tensors for paramagnetic systems
J. Phys. Chem. A 117, 14209–14219 (2013)
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E. Malkin, S. Komorovsky, M. Repisky, T. B. Demissie, K. Ruud
The Absolute Shielding Constants of Heavy Nuclei: Resolving the Enigma of the 119Sn Absolute Shielding
J. Phys. Chem. Lett. 4, 459–463 (2013)
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K.O. Hanssen, B. Schuler, A.J. Williams, T.B. Demissie, E. Hansen, J. H. Andersen, J. Svenson, K. Blinov, M. Repisky, F. Mohn, G. Meyer, J.S. Svendsen, K. Ruud, M. Elyashberg, L. Gross, M. Jaspars and J. Isaksson
A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides from Thuiaria breitfussi
Angew. Chem. Int. Ed. 51, 12238–12241 (2012)
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P. Hrobarik, V. Hrobarikova, F. Maier, M. Repisky, S. Komorovsky, and M. Kaupp
Relativistic four-component DFT calculations of 1H NMR chemical shifts in transition-metal hydride complexes: unusual high-field shifts beyond the Buckingham–Stephens model
J. Phys. Chem. A 115, 5654–5659 (2011)
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E. Malkin, M. Repisky, S. Komorovsky, P. Mach, O. L. Malkina, and V. G. Malkin
Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure
J. Chem. Phys. 134, 044111 (2011)
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M. Repisky, S. Komorovsky, E. Malkin, O. L. Malkina, and V. G. Malkin
Relativistic four-component calculations of electronic g-tensors in the matrix Dirac-Kohn-Sham framework
Chem. Phys. Lett. 488, 94–97 (2010)
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S. Komorovsky, M. Repisky, O. L. Malkina, and V. G. Malkin
Fully relativistic calculations of NMR shielding tensors using restricted magnetically balanced basis and gauge including atomic orbitals
J. Chem. Phys. 132, 154101 (2010)
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M. Repisky, S. Komorovsky, O. L. Malkina, and V. G. Malkin
Restricted magnetically balanced basis applied for relativistic calculations of indirect nuclear spin-spin coupling tensors in the matrix Dirac-Kohn-Sham framework
Chem. Phys. 356, 236–242 (2009)
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S. Komorovsky, M. Repisky, O. L. Malkina, V. G. Malkin, I. Malkin-Ondik, and M. Kaupp
A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac-Kohn-Sham equation
J. Chem. Phys. 128, 104101 (2008)
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