QUANTUM CHEMISTRY GROUP

Staff Members

Jacek Komasa, Prof.
Head

Room: G 4.97
Phone: +48 618291645
e-mail: komasa[at]man.poznan.pl

RESEARCH PROFILE

High-accuracy quantum-chemical calculations on small atoms and molecules using explicitly correlated wave functions. Accurate relativistic and QED calculations for few-electron systems. Algorithms for nonlinear optimization


Selected publications

  1. M. Puchalski, J. Komasa, and K. Pachucki
    Hyperfine structure of the 23P state in 9Be and the nuclear quadrupole moment.
    Phys. Rev. Research 2021 3, 013293 [Abstract]
  2. J. Komasa, M. Puchalski, P. Czachorowski, G. Łach, and K. Pachucki
    Rovibrational energy levels of the hydrogen molecule through nonadiabatic perturbation theory.
    Phys. Rev A 2019 100, 032519 [Abstract] [2019 PCCP HOT Articles]
  3. K. Pachucki, J. Komasa
    Nonrelativistic energy levels of D2.
    Phys. Chem. Chem. Phys. 2019 21, 10272 [Abstract] [2019 PCCP HOT Articles]
  4. M. Puchalski, J. Komasa, P. Czachorowski, and K. Pachucki
    Nonadiabatic QED Correction to the Dissociation Energy of the Hydrogen Molecule.
    Phys. Rev. Lett. 2019 122, 103003 [Abstract]
  5. K. Pachucki, J. Komasa
    Nonadiabatic rotational states of the hydrogen molecule.
    Phys. Chem. Chem. Phys. 2018 20, 247 [Abstract]
  6. M. Puchalski, J. Komasa, and K. Pachucki
    Relativistic corrections for the ground electronic state of molecular hydrogen.
    Phys. Rev.A 2017 95, 052506 [Abstract] [Editors' Suggestion]
  7. M. Puchalski, J. Komasa, and K. Pachucki
    Complete α6m Corrections to the Ground State of H2.
    Phys. Rev. Lett. 2016 117, 263002 [Abstract]
  8. K. Pachucki, J. Komasa
    Schrödinger equation solved for the hydrogen molecule with unprecedented accuracy.
    J. Chem. Phys. 2016 144, 164306 [Abstract] [Editors' Choice for 2016]
  9. M. Puchalski, J. Komasa, and K. Pachucki
    Explicitly correlated wave function for a boron atom.
    Phys. Rev.A 2015 92, 062501 [Abstract] [Editors' Suggestion]
  10. K. Piszczatowski, M. Puchalski, J. Komasa, B. Jeziorski, and K. Szalewicz
    Frequency-Dependent Polarizability of Helium Including Relativistic Effects with Nuclear Recoil Terms.
    Phys. Rev. Lett. 2015 114, 173004 [Abstract]
  11. M Puchalski, J. Komasa, and K. Pachucki
    Deuteron and triton magnetic moments from NMR spectra of the hydrogen molecule.
    Phys. Rev.A 2015 92, 020501 (Rapid Communication) [Abstract]
  12. K. Pachucki and J. Komasa
    Leading order nonadiabatic corrections to rovibrational levels of H2, D2, and T2.
    J. Chem. Phys. 2015 143, 034111 [Abstract]
  13. K. Pachucki and J. Komasa
    Accurate adiabatic correction in the hydrogen molecule.
    J. Chem. Phys. 2014 141, 224103 [Abstract]
  14. M Puchalski, K. Pachucki, and J. Komasa
    Isotope shift in a beryllium atom.
    Phys. Rev.A 2014 89, 012506 [Abstract] [Editors' Suggestion]
  15. E. J. Salumbides, J. C. J. Koelemeij, J. Komasa, K. Pachucki, K. S. E. Eikema, W. Ubachs
    Bounds on fifth forces from precision measurements on molecules
    Phys. Rev. D 2013 87, 112008 [Abstract]
  16. M. Puchalski, J. Komasa, and K. Pachucki
    Testing quantum electrodynamics in the lowest singlet states of the beryllium atom.
    Phys. Rev. A 2013 87, 030502 (Rapid Communication) [Abstract]
  17. G. D. Dickenson, M. L. Niu, E. J. Salumbides, J. Komasa, K. S. E. Eikema, K. Pachucki, and W. Ubachs
    Fundamental Vibration of Molecular Hydrogen.
    Phys. Rev. Lett. 2013 110, 193601 [Abstract] [Editors' Suggestion] [Physics.org]
  18. J. Komasa, R. Słupski, K. Jankowski, J. Wasilewski, and A. M. Teale
    High accuracy ab initio studies of electron-densities for the ground state of Be-like atomic systems.
    J. Chem. Phys. 2013 138, 164306 [Abstract] [Supplemental Files]
  19. J. Mitroy, S. Bubin, W. Horiuchi, Y. Suzuki, L. Adamowicz, W. Cencek, K. Szalewicz, J. Komasa, D. Blume, and K. Varga
    Theory and application of explicitly correlated Gaussians.
    Rev. Mod. Phys. 2013 85, 693 [Abstract]
  20. W. Cencek, M. Przybytek, J. Komasa, J. B. Mehl, B. Jeziorski, and K. Szalewicz
    Effects of adiabatic, relativistic, and quantum electrodynamics interactions on the pair potential and thermophysical properties of helium .
    J. Chem. Phys. 2012 136, 224203 [Abstract] [Supplemental Files] [Editors' Choice for 2012]
  21. S. Kassi, A. Campargue, K. Pachucki, and J. Komasa
    The absorption spectrum of D2: Ultrasensitive cavity ring down spectroscopy of the (2-0) band near 1.7 mum and acurate ab initio line list up to 24000 cm-1.
    J. Chem. Phys. 2012 136, 184309 [Abstract] [Editors' Choice for 2012]
  22. M. Przybytek, B. Jeziorski, W. Cencek, J. Komasa, J. B. Mehl, and K. Szalewicz
    Onset of Casimir interaction in a long-range molecular quantum state.
    Phys. Rev. Lett. 2012 108, 183201 [Abstract]
  23. A. Campargue, S. Kassi, K. Pachucki, and J. Komasa
    The absorption spectrum of H2: CRDS measurements of the (2-0) band, review of the literature data and acurate ab initio line list up to 35000 cm-1.
    Phys. Chem. Chem. Phys. 2012 14, 802 [Abstract] [Supplementary information PDF (47K)]
  24. J. Komasa, K. Piszczatowski, G. Łach, M. Przybytek, B. Jeziorski, and K. Pachucki
    Quantum electrodynamics effects in rovibrational spectra of molecular hydrogen.
    J. Chem. Theory Comput. 2011 7, 3105 [Abstract] [Supporting information PDF (126K)]
  25. W. Cencek, J. Komasa, and K. Szalewicz
    Collision-induced dipole polarizability of helium dimer from explicitly correlated calculations
    J. Chem. Phys. 2011 135, 014301 [Abstract]
  26. K. Pachucki and J. Komasa
    Gerade-ungerade mixing in the hydrogen molecule.
    Phys. Rev. A 2011 83, 042510 [Abstract]
  27. K. Pachucki and J. Komasa
    Magnetic dipole transitions in the hydrogen molecule.
    Phys. Rev. A 2011 83, 032501 [Abstract]
  28. K. Pachucki and J. Komasa
    Rovibrational levels of HD.
    Phys. Chem. Chem. Phys. 2010 12, 9188 [Abstract] [Supplementary information PDF (553K)]
  29. M. Stanke, W. J.Komasa, S. Bubin, L. Adamowicz
    Five lowest 1S stetes of the Be atom calculated with a finite-nuclear-mass approach and with relativistic and QED corrections.
    Phys. Rev. A 2009 80, 022514 [Abstract]
  30. M. Przybytek, W. Cencek, J. Komasa, G. Łach, B. Jeziorski, and K. Szalewicz
    Relativistic and Quantum Electrodynamics Effects in the Helium Pair Potential.
    Phys. Rev. Lett. 2010 104, 183003 [Abstract] [Supplemental material]
  31. K. Piszczatowski, G. Łach, M. Przybytek, J. Komasa, K. Pachucki and B. Jeziorski
    Theoretical Determination of the Dissociation Energy of Molecular Hydrogen.
    J. Chem. Theory Comput. 2009 5, 3039 [Abstract]
  32. R. A. Bachorz, W. Cencek, R. Jaquet, and J. Komasa
    Rovibrational energy levels of H3+ with energies above the barrier to linearity.
    J. Chem. Phys. 2009 131, 024105 [Abstract]
  33. K. Pachucki and J. Komasa
    Nonadiabatic corrections to rovibrational levels of H2.
    J. Chem. Phys. 2009 130, 164113 [Abstract]
  34. K. Pachucki and J. Komasa
    Electric dipole rovibrational transition in HD molecule.
    Phys. Rev. A 2008 78, 052503 [Abstract]
  35. K. Pachucki and J. Komasa
    Nonadiabatic corrections to the wave function and energy.
    J. Chem. Phys. 2008 129, 034102 [Abstract]
  36. J. Komasa
    The Σ- states of the molecular hydrogen.
    Phys. Chem. Chem. Phys. 2008 10, 3383 [Abstract]
  37. K. Pachucki and J. Komasa
    Ortho-para transition in molecular hydrogen.
    Phys. Rev. A 2008 77, 030501(R) [Abstract]
  38. K. Pachucki and J. Komasa
    Electron affinity of 7Li.
    J. Chem. Phys. 2006 125, 204304 [Abstract]
  39. J. Komasa
    Theoretical study of the A 1Σ+g state of helium dimer.
    Mol. Phys. 2006 104, 2193-2202 [Abstract]
  40. K. Pachucki and J. Komasa
    Excitation energy of 9Be.
    Phys. Rev. A 2006 73, 052502 [Abstract]
  41. K. Pachucki and J. Komasa
    Radiative correction to the helium dimer interaction energy.
    J. Chem. Phys. 2006 124, 064308 [Abstract]
  42. W. Cencek, J. Komasa, K. Pachucki and K. Szalewicz
    Relativistic correction to the helium dimer interaction energy.
    Phys. Rev. Lett. 2005 95, 233004 [Abstract]
  43. K. Pachucki, W. Cencek and J. Komasa
    On the acceleration of the convergence of singular operators in Gaussian basis sets.
    J. Chem. Phys. 2005 122, 184101 [Abstract]
  44. T. Kubacki and J. Komasa
    A new approach to Kolos-Wolniewicz wave functions.
    Ann. Polish Chem. Soc 2004 3, 457 [Full Text]
  45. K. Pachucki and J. Komasa
    Relativistic and QED corrections for the Beryllium atom.
    Phys. Rev. Lett. 2004 92, 213001 [Abstract]
  46. K. Pachucki and J. Komasa
    Gaussian basis sets with the cusp condition.
    Chem. Phys. Lett. 2004 389, 209 [Abstract]
  47. J. Rychlewski and J. Komasa
    Explicitly correlated functions in variational calculations.
    In: Explicitly Correlated Wave Functions in Chemistry and Physics (edited by J.Rychlewski) Kluwer Academic Publishers, Dordrecht 2003, 91
  48. J. Komasa
    Lower bounds to the dynamic dipole polarizability of beryllium.
    Chem. Phys. Lett. 2002 363, 307 [Abstract]
  49. J.Komasa
    Dipole and quadrupole polarizabilities and shielding factors of beryllium from exponentially correlated Gaussian functions.
    Phys. Rev. A 2002 65, 012506 [Abstract]
  50. J. Komasa
    Exponentially correlated Gaussian functions in variational calculations. Momentum space properties of the ground state of helium dimer.
    J. Chem. Phys. 2001 115, 158 [Abstract]
  51. J. Komasa, W. Cencek and J. Rychlewski
    Explicitly correlated Gaussian functions in variational calculations: The ground state of the beryllium atom.
    Phys. Rev. A 1995 52, 4500 [Abstract]