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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

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)

B. Helmich-Paris, M. Repisky, and L. Visscher
Relativistic Cholesky-decomposed density matrix MP2
Chem. Phys. 518, 38-46 (2018)

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)

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)

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)

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)

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)

M. Repisky, S. Komorovsky, R. Bast, and K. Ruud
Relativistic calculations of nuclear magnetic resonance parameters
New Developments in NMR , 267-303 (2016)

S. Komorovsky, M. Repisky, and L. Bucinsky
New quantum number for the many-electron Dirac-Coulomb Hamiltonian
Phys. Rev. A 94, 21572 (2016)

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, 6215 (2016)

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)

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)

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)

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. Chem. Phys. A 119, 12892-12905 (2015)

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)

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)

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)

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)

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, 18505 (2011)

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)

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)

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)

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