Web page of Matus Dubecky
Department of Physics, University of Ostrava, Ostrava, Czech Republic & ATRI, Slovak University of Technology, Trnava, Slovakia
e-mail: matus"dot"dubecky"at"osu"dot"cz
Publication profile

Quantum Monte Carlo, Fermionic wave functions, Density Matrix Renormalization, Quantum Physics and Chemistry, Molecular Electronic Structure, Noncovalent interactions, Strongly correlated electrons, Statistical physics, Solid State physics.

Main 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. I am trying to understand the limits of this approach in area of noncovalent interactions and beyond.

Methodological and Benchmark Results:
- M. Dubecky: J. Chem. Theory Comput. 13, 3626-3635, 2017 (ACS)
- M. Dubecky: Phys. Rev. E 95, 033308, 2017 (APS, arXiv)
- M. Dubecky: Noncovalent Interactions by QMC: Speedup by One-Particle Basis-Set Size Reduction In: Recent Progress in Quantum Monte Carlo. Eds.: S. Tanaka, P.-N. Roy, L. Mitas. American Chemical Society, 2016, pp. 119-126. ACS Symposium Series, Vol. 1234. ISBN 9780841231795 (ACS, arXiv)
- J. Rezac, et al.: Phys. Chem. Chem. Phys. 17, 19268, 2015 (RSC)
- M. Dubecky, et al.: Phys. Chem. Chem. Phys. 16, 20915, 2014 (RSC, arXiv)
- M. Dubecky, et al.: J. Chem. Theory Comput. 9, 4287, 2013 (ACS)

- J. Hostas, et. al.: Chem. Eur. J. 22, 1-14, 2016 (Wiley)
- M. Kocman, et al.: Phys. Chem. Chem. Phys. 17, 6423, 2015 (RSC)

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

Upcoming Local Events:
Mar 22, 2018: Visit and seminar by R. Korytar (Condensed Matter Physics, Charles University in Prague) entitled Quantum size effects in molecular wires and Kondo chains

Recent Activity:
Dec 1, 2017: Project proposal recommended for funding by Czech Science Foundation (2018-2020): Fixed-node Diffusion Monte Carlo as a benchmark method for large noncovalent systems
Nov 15, 2017: Informal seminar by A. Antusek (ATRI, SK) : Modeling of Au-C bond formation in Au implanted polyethylene
Sep 3, 2017: Presented invited talk entitled Noncovalent Interactions by Quantum Monte Carlo at CESTC 2017, Wisla, Poland
July 7, 2017: Published paper in J. Chem. Theory Comput. (ACS)
Mar 15, 2017: Paper published in Phys. Rev. E 95, 033308, 2017 (link)
Mar 7, 2017: Seminar by J. Kolorenc (FZU, AVCR): Electronic Structure of Actinide and Lanthanide Oxides Modeled by the Dynamical Mean-Field Theory
Feb 22, 2017: Regular article accepted for publication in Phys. Rev. E
Feb 9, 2017: Update of arXiv preprint
Dec 19-21, 2016: Visit and seminar entitled Transition Metal-Oxide Catalysis by M. Bajdich, Stanford University, USA (see also invitation and interview, Czech)
Nov 30, 2016: R. Derian (Inst. of Physics, Slovak Academy of Sciences, Bratislava) presented seminar entitled Electronic structure of co-doped silicon nanocrystals
Nov 14-17, 2016: Visit and seminar by D. Plencner from Ecole Normale Superieure and Sorbonne Universites (France)
Nov 10, 2016: Student Roman Fanta joined our group to pursue MSc. project supervised by MD
Oct 18, 2016: Starting grant project proposal entitled Noncovalent Interactions by Quantum Monte Carlo: Limits and Applications submitted to ERC
Sep 14, 2016: New preprint entitled Measure of Bias Cancellation in Fixed-Node Quantum Monte Carlo posted on arXiv
Sep 9, 2016: Update of the accepted preprint Noncovalent Interactions by QMC: Speedup by One-Particle Basis-Set Size Reduction posted on arXiv

Statistical physics (UO, W2016, W2017)
Statistical physics seminars (UO, W2016, W2017)
Quantum physics (UO, S2017)
Computers in physics (UO, S24017/0.5)
Computational chemistry (UPOL, W2013, W2014, W2015)

Supervised Students:
Roman Fanta (MSc. thesis, 2016- )
Rostislav Langer (BSc. thesis, 2015-2016)