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dr hab. JACEK KOBUS
Department of Quantum Physics/Zakład Mechaniki Kwantowej
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| e-mail: | jacek.kobus@fizyka.umk.pl |
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| phone: | +48-56-6113266 |
| fax: | +48-56-6225397 |
Research interests¶
I am a theoretical physicist by training and have worked in the field of atomic and molecular physics for the duration of my career. The main tools I use to do my research are quantum chemistry and numerical methods. In particular I have been mainly involved in
- calculating Hartree-Fock-limit properties of atoms, diatomic molecules and their ions, in particular multipole polarizabilities and hyperpolarizabilities by means of the finite difference Hartree-Fock metod and the finite field metod; assisting in calibrating basis sets supporting microhartree or even nanohartree accuracy of total energy
- developing finite difference 2-dimensional Hartree-Fock metod for atoms and diatomic (see README and ChangeLog); the latest version of the x2dhf program is available (under GPL) at this site
- accounting for relativistic efects in atoms and molecules via quasi-relativistic potentials; the modified nonrelativistic Hartree-Fock program of Froese-Fischer for atoms with various quasi-relativistic potentials included is available (under GPL) here
- developing second-order Dirac-Fock method for diatomic molecules
- accounting for correlation effects in diatomics via the configuration interaction method and numerical molecular orbital basis set
As computer systems and networks play an essential role in carring my research I have acquired over the years some expertise as a system and network administrator (mainly Unix/Linux) and a fair knowledge of the internals of the Unix-like and GNU/Linux operating systems.
HF benchmark results¶
HF-limit values of total energy, dipole moment, polarizabilities and hyperpolarizabilities (αzz, βzzz, γzzzz, Az,zz and Bzz,zz) for a number of atoms and diatomic molecules are available on-line (the list is being updated):
Last update: November 2011
