Book chapters

  • J.Kobus, Numerical Hartree-Fock methods for diatomic molecules, in Handbook of Molecular Physics and Quantum Chemistry, S. Wilson editor, John Wiley and Sons, New York 2003, vol. 2: Molecular Electronic Structure, chap. 9

  • J.C. Morrison, J. Kobus, Numerical Hartree–Fock and Many-Body Calculations for Diatomic Molecules, Advances in Quantum Chemistry, 76 (2018) 103-116, DOI: 10.1016/bs.aiq.2017.06.001

Selected journal papers

  • J. Kobus, S. Lehtola, Review of the finite difference Hartree–Fock method for atoms and diatomic molecules, and its implementation in the x2dhf program, Comp. Phys. Commun. 311 (2025) 109576; https://doi.org/10.1016/j.cpc.2025.109576, http://arxiv.org/abs/2408.03679

  • J. Kobus, A. Kędziorski, Two-dimensional, finite-difference method of solving the Dirac equation for diatomic molec ules revisited, Mol. Phys. e2092563 (2022), DOI: http://dx.doi.org/10.1080/00268976.2022.2092563

  • Richard A. Wilhelm, Elisabeth Gruber, Janine Schwestka, Roland Kozubek, Teresa I. Madeira, José P. Marques, Jacek Kobus, Arkady V. Krasheninnikov, Marika Schleberger and Friedrich Aumayr, Interatomic Coulombic Decay: The Mechanism for Rapid Deexcitation of Hollow Atoms, Phys. Rev. Lett. 119 (2017) 103401, DOI: https://doi.org/10.1103/PhysRevLett.119.103401

  • J.C. Morrison, K. Steffen, B. Pantoja, A. Nagaiya, J. Kobus, T. Ericsson, Numerical Methods for Solving the Hartree-Fock Equations of Diatomic Molecules II, Commun. Comput. Phys. 19 (2016) 632-647, DOI: https://doi.org/10.4208/cicp.101114.170615a

  • K. Bodoor, J. Kobus, and J. Morrison, A numerical solution of the pair equation of a model two-electron diatomic system, Int. J. Quantum Chem. 115 (2015) 868-874, DOI: 10.1002/qua.24921

  • J.Kobus, Hartree-Fock limit values of multipole moments, polarizabilities and hyperpolarizabilities for atoms and diatomic molecules, Phys. Rev. A 91 (2015) 022501, URL: http://link.aps.org/doi/10.1103/PhysRevA.91.022501, DOI: https://doi.org/10.1103/PhysRevA.91.022501

  • J.Kobus, A finite difference Hartree-Fock program for atoms and diatomic molecules, Comp. Phys. Commun. 184 (2013) 799–811; http://dx.doi.org/10.1016/j.cpc.2012.09.033

  • J.Kobus, Overview of finite difference Hartree-Fock method. Algorithm, implementation and application, AIP Conference Proceedings of the International Conference on Computational Methods in Science and Engineering, ICCMSE 2009, T. E. Simos and G. Maroulis, Eds. 1504 (2012) 189-208

  • J.Kobus, Hartree-Fock-limit values of multipole moments, polarizabilities and hyperpolarizabilities for atoms and diatomic molecules, Comp. Lett. 3 (2007) 71-113

  • J.Styszyński, and J.Kobus, Relativistic and correlation effects on spectroscopic constants of the hydrogen astatide molecule, Chem. Phys. Lett. 369 (2003) 441

  • J.Kobus, D.Moncrieff, and S.Wilson, Comparison of the polarizabilities and hyperpolarizabilities obtained from finite basis set and finite field, finite difference Hartree-Fock calculations for diatomic molecules, J. Phys. B: At. Mol. Opt. Phys. 34 (2001) 5127-5143

  • J.Kobus, H.Quiney, and S.Wilson, A comparison of finite difference and finite basis set Hartree-Fock calculations for the N$_2$ molecule with finite nuclei, J. Phys. B: At. Mol. Opt. Phys. 34 (2001) 2045-2056

  • J.Kobus, D.Moncrieff, and S.Wilson, A comparison of the electric moments obtained from finite basis set and finite difference Hartree-Fock calculations for diatomic molecules, Phys. Rev. A 62 (2000) 062503/1-9

  • J.Kobus, Diatomic molecules: Exact solutions of HF equations, Adv. Quantum Chem. 28 (1997) 1-14

  • J.Kobus, L.Laaksonen, and D.Sundholm, A numerical Hartree-Fock program for diatomic molecules, Comput. Phys. Commun. 98 (1996) 346-358

  • J.Kobus, Finite-difference versus finite-element methods, Chem. Phys. Lett. 202 (1993) 7-12

  • J.Kobus and W.Jaskólski, Numerical comparison between DHF and RHF methods, J. Phys. B: At. Mol. Opt. Phys. 20 (1987), 4949-4961

  • J.Karwowski and J.Kobus, The Dirac second-order equation and an improved quasirelativistic theory of atoms, Int. J. Quantum Chem. 30 (1986) 809

All journal papers

  • J.Karwowski and J.Kobus, An effective quasirelativistic hamiltonian, Chem. Phys. 55 (1981) 361-369

  • J.Karwowski and J.Kobus, Quasirelativistic methods, Int. J. Quantum Chem. 28 (1985) 741-756.

  • J.Kobus, Cząsteczki w ośrodku międzygwiazdowym, Postępy. Astron. 34(1-2) (1986) 71-89

  • J.Kobus, Cząsteczki w ośrodku międzygwiazdowym, Postępy. Astron. 34(3) (1986) 157-179

  • J.Kobus, Cząsteczki w ośrodku międzygwiazdowym, Postępy. Astron. 34(4) (1986) 291-305

  • J.Karwowski and J.Kobus, The Dirac second-order equation and an improved quasirelativistic theory of atoms, Int. J. Quantum Chem. 30 (1986) 809

  • J.Kobus, Rationale of quasirelativistic methods, Acta Phys. Polonica B 17 (1986), 771-779

  • J.Kobus and W.Jaskólski, Numerical comparison between DHF and RHF methods, J. Phys. B: At. Mol. Opt. Phys. 20 (1987), 4949-4961

  • J.Kobus, J.Karwowski, and W.Jaskólski, Matrix elements of $r^q$ for quasirelativistic and Dirac hydrogenic wavefunctions, J. Phys. A 20 (1987) 3347-3352

  • W.Jaskólski, J.Karwowski, and J.Kobus, Quasirelativistic calculations of the elastic scattering of slow electrons from Xe atoms, Physica Scripta 36 (1987) 436-440

  • J.Karwowski, W.Jaskólski, and J.Kobus, Comment on “A comparison of relativistic and quasirelativistic line strengths” by A.K.Mohanty and D.H.Sampson, Physica Scripta 38 (1988) 554-556

  • W.Jaskólski, J.Karwowski, and J.Kobus, A remark on the outward integration procedure for quasirelativistic radial equation, Acta Phys. Polonica A 78 (1990) 693-695.

  • J.Kobus, Finite-difference versus finite-element methods, Chem. Phys. Lett. 202 (1993) 7-12

  • J.Kobus, Vectorizable algorithm for the (multicolour) successive overrelaxation method, Comput. Phys. Commun. 78 (1994) 247-255

  • J.Kobus, D.Moncrieff, and S.Wilson, A comparison of finite basis set and finite difference methods for the ground state of the CS molecule, J. Phys. B: At. Mol. Opt. Phys. 27 (1994) 2867-2875

  • J.Kobus, D.Moncrieff, and S.Wilson, A comparison of finite difference and finite basis set Hartree-Fock calculations for the ground state potential energy curve of CO, J. Phys. B: At. Mol. Opt. Phys. 27 (1994) 5139-5147

  • J.Kobus, D.Moncrieff, and S.Wilson, A comparison of finite basis set and finite difference Hartree-Fock calculations for the BF, AlF and GaF molecules, Mol. Phys. 86 (1995) 1315-1330

  • D.Moncrieff, J.Kobus, and S.Wilson, A universal basis set for high precision electronic structure studies, J. Phys. B: At. Mol. Opt. Phys. 28 (1995) 4555-4557

  • J.Kobus, L.Laaksonen, and D.Sundholm, A numerical Hartree-Fock program for diatomic molecules, Comput. Phys. Commun. 98 (1996) 346-358

  • J.Kobus, Diatomic molecules: Exact solutions of HF equations, Adv. Quantum Chem. 28 (1997) 1-14

  • J.Kobus, D.Moncrieff, and S.Wilson, Visualization of deficiencies in approximate molecular wave functions: The orbital amplitude difference function for the matrix Hartree-Fock description of the ground state of the boron fluoride molecule, Mol. Phys. 92 (1997) 1015-1028

  • D.Moncrieff, J.Kobus, and S.Wilson, A comparison of finite basis set and finite difference Hartree-Fock calculations for the InF and TlF molecules, Mol. Phys. 93 (1998) 713-725

  • R.S. Dygdała, K.Karasek, F.Giammanco, J.Kobus, A.Pabjanek-Zawadzka, A.Raczyński, J.Zaremba, and M.Zieliński, Three-photon ionization of Ca, J. Phys. B: At. Mol. Opt. Phys. 31 (1998) 2259-2278

  • J.Kobus, D.Moncrieff, and S.Wilson, A comparison of finite basis set and finite difference Hartree-Fock calculations for the open-shell $(X^2Sigma^{+})$ species BeF, BO, CN and N$_2^{+}$, Mol. Phys. 96 (1999) 1559-1567

  • J.Kobus, D.Moncrieff, and S.Wilson, A comparison of finite basis set and finite difference Hartree-Fock calculations for the open-shell (X${^2}Sigma^{+}$) species BeF, MgF, CaF and SrF, Mol. Phys. 98 (2000) 401-408

  • J.Kobus, D.Moncrieff, and S.Wilson, A comparison of the electric moments obtained from finite basis set and finite difference Hartree-Fock calculations for diatomic molecules, Phys. Rev. A 62 (2000) 062503/1-9

  • J.Kobus, D.Moncrieff, and S.Wilson, Visualization of deficiencies in approximate molecular wave functions: the local orbital energy function for the matrix Hartree-Fock model, Mol. Phys. 99 (2001) 315-326.

  • J.Kobus, H.Quiney, and S.Wilson, A comparison of finite difference and finite basis set Hartree-Fock calculations for the N$_2$ molecule with finite nuclei, J. Phys. B: At. Mol. Opt. Phys. 34 (2001) 2045-2056

  • S.Wilson, D.Moncrieff, and J.Kobus, Comments on the basis sets used in recent studies of electron correlation in small molecules. New trends in quantum systems in chemistry and physics (Dordrecht) (J.Maruani et. al., ed.) vol.1, Kluwer Academic Publishers, 2001, pp.115-132

  • L.Smentek, B.G. Wybourne, and J.Kobus, A relativistic crystal field for S-state f electron ions, J. Phys. B: At. Mol. Opt. Phys. 34 (2001) 1513-1522

  • J.Kobus, D.Moncrieff, and S.Wilson, Comparison of the polarizabilities and hyperpolarizabilities obtained from finite basis set and finite field, finite difference Hartree-Fock calculations for diatomic molecules, J. Phys. B: At. Mol. Opt. Phys. 34 (2001) 5127-5143

  • J.Kobus, D.Moncrieff, and S.Wilson, A comparison of finite basis set and finite difference Hartree-Fock calculations for the open-shell $(X^2Sigma ^{+})$ BaF and YbF, Mol. Phys. 100 (2002) 499-508

  • A.Zawadzka, R.S. Dygdała, A.Raczyński, J.Zaremba, and J.Kobus, Three-photon resonances due to autoionizing states in calcium, J. Phys. B: At. Mol. Opt. Phys. 35 (2002) 1-17.

  • J.Styszyński, and J.Kobus, Relativistic and correlation effects on spectroscopic constants of the hydrogen astatide molecule, Chem. Phys. Lett. 369 (2003) 441

  • J.Kobus, Otwarte źródła i otwarte społeczeństwo informacyjne, w Budowa społeczeństwa informacyjnego w Polsce i Unii Europejskiej, red. P.Bała, Uniwersytet Mikołaja Kopernika, Toruń 2004

  • J.Kobus, D.Moncrieff, and S.Wilson, Electric properties of diatomic molecules: a comparison of finite basis set and finite difference Hartree-Fock calculations, J. Comput. Methods in Sciences and Engineering, 4 (2004) 611-640

  • J.Kobus, D.Moncrieff, and S.Wilson, Comparison of the polarizabilities and hyperpolarizabilities obtained from finite basis set and finite difference Hartree-Fock calculations for diatomic molecules: II. Refinement of basis sets and grids for hyperpolarizability calculations, J. Phys. B: At. Mol. Opt. Phys. 37 (2004) 571-585

  • J.Kobus, Algebraiczne metody rozwiązywania równania Schr"odingera, recenzja książki, Postępy Fizyki, 56/1 (2005) 41

  • E.Matito, J.Kobus, and J.Styszyński, Bond centred functions in relativistic and non-relativistic calculations for diatomics, Chem. Phys. 321 (2005) 277-284

  • J.Kobus, D.Moncrieff, and S.Wilson, Electric properties of diatomic molecules: a comparison of finite basis set and finite difference Hartree-Fock calculations, Computational Aspects of Electric Polarizability Calculations: Atoms, Molecules and Clusters, (G.Maroulis ed.) IOS Press, 2006, pp. 377-406

  • J.Kobus, D.Moncrieff, and S.Wilson, Comparison of the polarizabilities and hyperpolarizabilities obtained from finite basis set and finite difference Hartree-Fock calculations for diatomic molecules: III. The ground states of N$_2$, CO and BF, J. Phys. B: At. Mol. Opt. Phys. 40 (2007) 877-896

  • J.Kobus, Hartree-Fock-limit values of multipole moments, polarizabilities and hyperpolarizabilities for atoms and diatomic molecules, Comp. Lett. 3 (2007) 71-113

  • V.N.Glushkov, J.Kobus and S.Wilson, Distributed Gaussian basis sets: a comparison with finite difference Hartree-Fock calculations for potential energy curves of H$_2$, LiH and BH, J. Phys. B: At. Mol. Opt. Phys. 41 (2008) 205102

  • J.Kobus, Overview of finite difference Hartree-Fock method. Algorithm, implementation and application, AIP Conference Proceedings of the International Conference on Computational Methods in Science and Engineering, ICCMSE 2009, T. E. Simos and G. Maroulis, Eds. 1504 (2012) 189-208

  • J.Kobus, A finite difference Hartree-Fock program for atoms and diatomic molecules, Comp. Phys. Commun. 184 (2013) 799–811; http://dx.doi.org/10.1016/j.cpc.2012.09.033

  • J.Kobus, Hartree-Fock limit values of multipole moments, polarizabilities and hyperpolarizabilities for atoms and diatomic molecules, Phys. Rev. A 91 (2015) 022501, URL: http://link.aps.org/doi/10.1103/PhysRevA.91.022501, DOI: 10.1103/PhysRevA.91.022501

  • K. Bodoor, J. Kobus, and J. Morrison, A numerical solution of the pair equation of a model two-electron diatomic system, Int. J. Quantum Chem. 115 (2015) 868-874, DOI: 10.1002/qua.24921

  • J.C. Morrison, K. Steffen, B. Pantoja, A. Nagaiya, J. Kobus, T. Ericsson, Numerical Methods for Solving the Hartree-Fock Equations of Diatomic Molecules II, Commun. Comput. Phys. 19 (2016) 632-647, DOI: 10.4208/cicp.101114.170615a

  • Richard A. Wilhelm, Elisabeth Gruber, Janine Schwestka, Roland Kozubek, Teresa I. Madeira, José P. Marques, Jacek Kobus, Arkady V. Krasheninnikov, Marika Schleberger and Friedrich Aumayr, Interatomic Coulombic Decay: The Mechanism for Rapid Deexcitation of Hollow Atoms, Phys. Rev. Lett. 119 (2017) 103401, DOI: https://doi.org/10.1103/PhysRevLett.119.103401

  • J.C. Morrison, J. Kobus, Numerical Hartree–Fock and Many-Body Calculations for Diatomic Molecules, Advances in Quantum Chemistry, 76 (2018) 103-116, DOI: 10.1016/bs.aiq.2017.06.001

  • J. Kobus, A. Kędziorski, Two-dimensional, finite-difference method of solving the Dirac equation for diatomic molec ules revisited, Mol. Phys. e2092563 (2022), DOI: http://dx.doi.org/10.1080/00268976.2022.2092563

  • J. Kobus, S. Lehtola, Review of the finite difference Hartree–Fock method for atoms and diatomic molecules, and its implementation in the x2dhf program, Comp. Phys. Commun. 311 (2025) 109576; https://doi.org/10.1016/j.cpc.2025.109576, http://arxiv.org/abs/2408.03679

CV

Education

  • 1979 MS in physics Nicholaus Copernicus University, Toruń

  • 1984 PhD in quantum chemistry, Nicholaus Copernicus University, Toruń

Positions

  • 1983-1989 Laboratory of Astrophysics, Copernicus Astronomical Centre, Toruń

  • 1990 Institute of Physics, Nicholaus Copernicus University, Toruń

Visits

  • 12.1987-1.1988 research associate, The Max Planck Institute for Astrophysics, Garching, Germany

  • 7.1988–11.1989 Alexander von Humboldt fellow, The Max Planck Institute for Astrophysics, Garching, Germany

  • 8.1990 Alexander von Humboldt fellow, The Max Planck Institute for Astrophysics, Garching, Germany

  • 8.1991 Alexander von Humboldt fellow, The Max Planck Institute for Astrophysics, Garching, Germany

  • 7-9.1995 Rutherford Appleton Laboratory, Chilton, UK

  • 11-12.1995 Faculty of Chemistry, Helsinki University, Finland

  • 7-8.1999 Rutherford Appleton Laboratory, Chilton, UK

  • 7-8.2000 Rutherford Appleton Laboratory, Chilton, UK

  • 7-8.2001 Rutherford Appleton Laboratory, Chilton, UK