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Michal Repisky

Michal Repisky is a senior software engineer at The Hylleraas Centre for Quantum Molecular Sciences, University of Tromsø - The Arctic University of Norway. He 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 with Prof. Kenneth Ruud before being employed as a researcher in the group of Prof. Ruud. His main research interests are development of modern relativistic ab-initio electronic structure methods based on the four-component Dirac formalism for the study of molecular 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.

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.

Teaching & Supervision
  • KJE-8102 Computational Chemistry
  • KJE-8104 Relativistic quantum chemistry
  • PhD co-supervisor of Marc Joosten (2017-present)
  • PhD co-supervisor of Marius Kadek (2014-2018)
  • PhD co-supervisor of Lukas Konecny (2013-2017)
Selected Publications

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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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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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
New Developments in NMR , 267-303 (2016)
[View at Publisher]

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)
[View at Publisher]

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)
[View at Publisher]

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)
[View at Publisher]

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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Hylleraas Centre
Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu