Contact:
Matúš Dubecký, Department of Physics, University of Ostrava, Czech Republic
e-mail: matus”dot”dubecky”at”osu”dot”cz
Full publication profile

Interests:
Quantum Monte Carlo, fermionic wave functions, electronic structure, noncovalent interactions, strong correlation

Focus:
Noncovalent Interactions by 1-determinant quantum Monte Carlo
Fixed-node diffusion Monte Carlo (FNDMC) is a many-body electronic structure approach promising for its accuracy, massive parallelism, low-order polynomial CPU cost scaling, and, direct treatment of extended systems. For computational reasons, FNDMC is most often used with single-determinant trial wave functions. We are focusing on understanding the limits of this promising approach in area of noncovalent interactions and beyond.

Research Highlights:

– R. Fanta, M. Dubecky: J. Chem. Theory Comput. 17, 4242-4249, 2021 (ACS)
– M. Ditte, M. Dubecky:  Phys. Rev. Lett. 123, 156402, 2019 (APS)
– M. Dubecky, P. Jurecka, L. Mitas, M. Ditte, R. Fanta: J. Chem. Theory Comput. 15, 3552, 2019 (ACS)
– M. Dubecky: J. Chem. Theory Comput. 13, 3626-3635, 2017 (ACS)
– M. Dubecky: Phys. Rev. E 95, 033308, 2017 (APS)
– M. Dubecky, et al.: Phys. Chem. Chem. Phys. 16, 20915, 2014 (RSC)
– M. Dubecky, et al.: J. Chem. Theory Comput. 9, 4287, 2013 (ACS)

Reviews:
– M. Dubecky, L. Mitas, P. Jurecka: Chem. Rev. 116, 5188, 2016 (ACS)
– M. Dubecky: Acta Phys. Slovaca 64, 501, 2014 (IP SAS)

Teaching:
Monte Carlo Methods
Quantum chemistry
Statistical physics
Quantum physics
Computers in physics
Computational chemistry

Students:

Vladimir Kolesar (PhD. W2018- )
Roman Fanta (PhD. W2018-2023 , MSc. W2016-S2018)
Matej Ditte (MSc. research stay, S2018-W2019)
Martin Mistrik (MSc. W2019-S2021)
Rostislav Langer (BSc. W2015-S2016)

Postdocs:
Otto Kohulak (S2019-W2020)