Physics of Nanostructures

The main research direction Physics of nanostructures covers research activities in the field of computational solid-state physics, chemical physics, physics of surfaces, materials science or physical chemistry, which are carried out by the Nanostructure Physics Group of the Department of Physics, Faculty of Science, University of Ostrava. This is an international team that specialises in electronic structure theory, computational modeling of atomic-scale nanomaterials and molecular complexes. In addition to applying traditional methods (density functional theory, quantum chemistry), an important research direction is development and applications of alternative methods such as stochastic electronic structure methods (quantum Monte Carlo) and their use for the accurate description of electronic structure or quantum motion of nuclei. The applications include molecules, clusters, solids, surfaces and nanomaterials, prediction of structural, electronic, optical and adsorption properties and interaction strength. To date, many demanding systems were studied successfully, including transition metals, their oxides, non-covalent interactions and physisorption, nuclear delocalisation effects of strongly quantum systems and excitonic effects in nanostructures. More information is available at the website https://nano.osu.cz.

Research Teams and Staff Involved:

  • Karlický František, doc. Mgr., Ph.D., Head of the Nanostructure Physics Group,
  • Dubecký Matúš, Ing., PhD., Key Researcher (Quantum Monte Carlo Team), Assistant Professor
  • Shahrokhikhorneh Masoud, M.Sc., Ph.D., Key Researcher (Computational Catalysis Team)
  • Sakhraoui Taoufik, M.Sc., Ph.D., Assistant Professor
  • Kolos Miroslav, RNDr., Ph.D., Assistant Professor
  • Novotný Michal, Mgr., PhD., Assistant Professor
  • Vénosová Barbora, Ing., PhD., Postdoctoral Researcher
  • Raval Dharaben Vasantkumar, M.Sc., Ph.D., Postdoctoral Researcher
  • Yogi Rachana, M.Sc., Ph.D., Postdoctoral Researcher
  • Kalmár Jiří, Mgr.
  • Kalsoom Talha, M.Sc.
  • Abdellattife Ahmed, M.Sc.

Major projects over the last five years:

  • 2023-2027: LERCO – Life Environment Research Center Ostrava. Ministry of the Environment of the Czech Republic, CZ.10.03.01/00/22_003/0000003. Research Programme 3 Leader, Modelling and Simulation: doc. Mgr. František Karlický, Ph.D.)
  • 2021-2023: MXenes – Materials for Next-Generation Technological Applications. Czech Science Foundation, GA21-28709S. (Lead Researcher: doc. Mgr. František Karlický, Ph.D.)
  • 2020-2022: Ab Initio Linear and Nonlinear Ultrafast Spectroscopy of Two-Dimensional Binary Semiconductors Based on Group V Elements. Ministry of Education, Youth and Sports, InterExcellence LTAIN19138. (Lead Researcher: doc. Mgr. František Karlický, Ph.D.)
  • 2018-2020: Fixed-node diffusion Monte Carlo jako referenční metoda pro velké nekovalentní systémy. GA ČR 18-24321Y (Lead Researcher: Ing. Matúš Dubecký, PhD.)
  • 2018-2020: Computational Materials Engineering of Two-Dimensional Crystals and van der Waals Heterostructures. Czech Science Foundation, 18-25128S. Lead Researcher: doc. Mgr. František Karlický, Ph.D.

Significant publications:

  • Kumar N., Kolos M., Karlický F.: Stacking-Dependent Interlayer Excitons in BP/CrSe2 van der Waals Heterostructure. Nano Lett., accepted, 2025, DOI 10.1021/acs.nanolett.5c03389
  • Fanta R., Jurečka P., Dubecký M.: Why Nondynamic Correlation Matters for ππ Stacking? Lessons from the Benzene Dimer. J. Phys. Chem. Lett. 16, 10982−10988, 2025
  • Vénosová B., Karlický F.: Effects of surface functionalization and size of MXene-based quantum dots on their optical properties: the exciton confinement matters. Nanoscale 17, 24529–24540, 2025
  • Šulka M., Šulková K., Dubecký M.: Unveiling Hidden Dynamic Correlations in CASSCF Correlation Energies by Hartree-Fock Nodes. J. Chem. Phys. 161(11), 114112, 2024
  • Kumar N., Karlický F.: Oxygen-terminated Ti3C2 MXene as an excitonic insulator. Appl. Phys. Lett. 122(18), 183102, 2023
  • Šulka M., Šulková K., Jurečka P., Dubecký M.: Dynamic and Nondynamic Electron Correlation Energy Decomposition Based on the Node of the Hartree–Fock Slater Determinant. J. Chem. Theory Comput. 19(22), 8147–8155, 2023
  • Dubecký M., Minárik S., Karlický F.: Benchmarking fundamental gap of Sc2C(OH)2 MXene by many-body methods. J. Chem. Phys. 158(5), 054703, 2023
  • Ketolainen T., Karlický F.: Optical gaps and excitons in semiconducting transition metal carbides (MXenes). J. Mater. Chem. C 10, 3919–3928, 2022
  • Brumovský M., Oborná J., Micić V., Malina O., Kašlík J., Tunega D., Kolos M., Hofmann T., Karlický F., Filip J.: Iron Nitride Nanoparticles for Enhanced Reductive Dechlorination of Trichloroethylene. Environ. Sci. Technol. 56(7), 4425–4436, 2022
  • Fanta R., Dubecký M.: Noncovalent Interactions by Quantum Monte Carlo Method: Strong Influence of Isotropic Jastrow Cutoff Radii. J. Chem. Theory Comput. 17(7), 4242–4249, 2021

Updated: 28. 05. 2026