Ph.D. Thesis

My Ph.D. Thesis is titled Reduced Density Matrix Inspired Approaches to Electronic Structure Theory is available at figshare but you can have a glimpse below.

The work presented in the thesis was done in the Section of Theoretical Chemistry at the VU University in Amsterdam and Center for Superfunctional Materials at Pohang University of Science and Technology (POSTECH) in Pohang, South Korea.

The thesis was supervised by Prof. E. J. Baerends and Dr O. V. Gritsenko.


  1. M. Mortén, Ł. M. Mentel, et al.
    A Systematic Study of Isomorphically Substituted H-MAlPO-5 Materials for the Methanol-to-Hydrocarbons Reaction.
    ChemPhysChem (2017) doi:10.1002/cphc.201701024

  2. O. V. Gritsenko, Ł. M. Mentel, E. J. Baerends,
    On the errors of local density (LDA) and generalized gradient (GGA) approximations to the Kohn-Sham potential and orbital energies.
    The Journal of Chemical Physics, 144(20), 204114, (2016) doi:10.1063/1.4950877

  3. D. Kędziera, Ł. Mentel, P. S. Żuchowski and S. Knoop
    Ab initio interaction potentials and scattering lengths for ultracold mixtures of metastable helium and alkali-metal atoms.
    Physical Review A, 91(6), 062711, (2015) doi:10.1103/PhysRevA.91.062711

  4. S. Knoop, P. Żuchowski, D. Kdziera, Ł. Mentel, M. Puchalski, H. P. Mishra, A. S. Flores and W. Vassen
    Ultracold mixtures of metastable He and Rb: Scattering lengths from ab initio calculations and thermalization measurements
    Physical Review A 90, no. 2, 022709 (2014) doi:10.1103/PhysRevA.90.022709

  5. Ł. M. Mentel, R. van Meer, O. V. Gritsenko and E. J. Baerends
    The density matrix functional approach to electron correlation: Dynamic and nondynamic correlation along the full dissociation coordinate
    Journal of Chemical Physics 140, no. 21, 214105 (2014) doi:10.1063/1.4879776

  6. Ł. Mentel and E. J. Baerends
    Can the counterpoise correction for basis set superposition effect be justified?
    Journal of Chemical Theory and Computation 10, 252–267 (2014) doi:10.1021/ct400990u

    • selected by computationl chemistry highlights CCH
    • Among most read articles in 2014 in JCTC

  7. M. Borkowski, P. Żuchowski, R. Ciuryło, P. Julienne, D. Kędziera, Ł. Mentel, P. Tecmer, F. Münchow, C. Bruni and A. Görlitz
    Scattering lengths in isotopologues of the RbYb system
    Physical Review A 88, no. 5, 052708 (2013) doi:10.1103/PhysRevA.88.052708

  8. Ł. Mentel, X. W. Sheng, O. Gritsenko and E. J. Baerends
    On the formulation of a density matrix functional for Van der Waals interaction of like- and opposite-spin electrons in the helium dimer
    Journal of Chemical Physics 137, no. 20, 204117 (2012) doi:10.1063/1.4767774

  9. X. W. Sheng, Ł. Mentel, O. Gritsenko and E. J. Baerends A natural orbital analysis of the long range behavior of chemical bonding and van der Waals interaction in singlet H2: The issue of zero natural orbital occupation numbers
    Journal of Chemical Physics 138, no. 16, 164105 (2013) doi:10.1063/1.4801431

  10. X. W. Sheng, Ł. Mentel, O. Gritsenko and E. J. Baerends
    Counterpoise correction is not useful for short and Van der Waals distances but may be useful at long range
    Journal of Computational Chemistry 32, no. 13, 2896–901 (2011) doi:10.1002/jcc.21872

  11. M. Barysz, Ł. Mentel and J. Leszczyński
    Recovering four-component solutions by the inverse transformation of the infinite-order two-component wave functions
    Journal of Chemical Physics, 130, no. 16, 164114 (2009) doi:10.1063/1.3119714

Conference Proceedings

  1. D. Kędziera and Ł. Mentel
    Chasing the limits of the one electron approximation
    In AIP Conference Proceedings Vol. 1006, pp. 1006–1008 (2014) doi:10.1063/1.4897904