Web page of Matus Dubecky
Department of Physics, University of Ostrava, Ostrava, Czech Republic & ATRI, Slovak University of Technology, Trnava, Slovakia
email: matus"dot"dubecky"at"osu"dot"cz
Full publication profile
Interests:
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 1determinant quantum Monte Carlo
Fixednode diffusion Monte Carlo (FNDMC) is a manybody electronic structure approach promising for its accuracy, massive parallelism, loworder polynomial CPU cost scaling, and, direct treatment of extended systems. For computational reasons, FNDMC is most often used with singledeterminant trial wave functions. I am trying to understand the limits of this approach in area of noncovalent interactions and beyond.
Methodological and Benchmark Results:
 R. Fanta, V. Kolesar, M. Dubecky: Reference lattice energy of a model onedimensional hydrogen fluoride crystal, in preparation
 M. Ditte, M. Dubecky: Fractional charge by fixednode diffusion Monte Carlo, submitted (see arXiv preprint)
 M. Dubecky, P. Jurecka, L. Mitas, M. Ditte, R. Fanta: J. Chem. Theory Comput. 2019 (ACS)
 M. Dubecky: J. Chem. Theory Comput. 13, 36263635, 2017 (ACS)
 M. Dubecky: Phys. Rev. E 95, 033308, 2017 (APS, arXiv)
 M. Dubecky: (chapter) Recent Progress in Quantum Monte Carlo. Eds.: S. Tanaka, P.N. Roy, L. Mitas. American Chemical Society, 2016, pp. 119126. ACS Symposium Series, Vol. 1234. ISBN 9780841231795 (ACS, arXiv)
 J. Rezac, M. Dubecky, P. Jurecka, P. Hobza: 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)
Applications:
 J. Hostas, et. al.: Chem. Eur. J. 22, 114, 2016 (Wiley)
 M. Kocman, et al.: Phys. Chem. Chem. Phys. 17, 6423, 2015 (RSC)
Reviews:
 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:

Recent Activity:
May 9, 2019: invited talk at Department of Condensed Matter Physics, Charles University in Prague (Fractional charge by fixednode diffusion Monte Carlo)
Apr 26, 2019: paper entitled Toward accurate hydrogen bonds by scalable quantum Monte Carlo accepted for publication in J. Chem. Theory Comput. (ACS)
Mar 4, 2019: talk Pushing the Accuracy Limits of Scalable FixedNode Diffusion Monte Carlo for Noncovalent Interactions presented at APS March Meeting 2019 in Boston
Feb 1921, 2019: Visit by A.Gendiar (RCQI, Institute of Physics, Slovak Academy of Sciences) included seminar (Numerics in quantum mechanics  introduction to tensor networks ) and lecture (Tensor networks)
Feb 4, 2019: CPU time (3.3M corehours) awarded by IT4I (see here)
Nov 2830, 2019: School on theory of 2D nanomaterials by M.Mosko and A.Moskova (Slovak Academy of Sciences)
Oct 19, 2018: Paper published in App. Surf. Sci.
Sep 912, Two posters, Benchmark computations of infinite linear chain of HF molecules (RF, MD), and, Gaussian basis set saturation in fixednode diffusion Monte Carlo (MD), were presented at CESTC Symposium in Srni, CR.
Sep 3, 2018: Two PhD. students (RF, VK) and one MSc. (MD) student joined our group (see below).
June 6, 2018: MSc. student R.Fanta successfully defended his master thesis. Congratulations!
May 30, 2018: CPU time grant awarded by IT4I (see here)
Apr 4, 2018: Presented talk entitled Accurate description of noncovalent interactions by 1determinant FNDMC during the visit of Prof. L. Mitas group at North Carolina State Univerity (Raleigh, US).
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
Dec 1, 2017: Project proposal recommended for funding by Czech Science Foundation (20182020): Fixednode Diffusion Monte Carlo as a benchmark method for large noncovalent systems
Nov 15, 2017: Informal seminar by A. Antusek (ATRI, SK) : Modeling of AuC 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 MeanField Theory
Feb 22, 2017: Regular article accepted for publication in Phys. Rev. E
Feb 9, 2017: Update of arXiv preprint
Dec 1921, 2016: Visit and seminar entitled Transition MetalOxide Catalysis by M. Bajdich, Stanford University, USA (see also invitation and interview in Czech language)
Nov 30, 2016: R. Derian (Inst. of Physics, Slovak Academy of Sciences, Bratislava) presented seminar entitled Electronic structure of codoped silicon nanocrystals
Nov 1417, 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 FixedNode Quantum Monte Carlo posted on arXiv
Sep 9, 2016: Update of the accepted preprint Noncovalent Interactions by QMC: Speedup by OneParticle BasisSet Size Reduction posted on arXiv
Teaching:
Monte Carlo Methods (UO, W2018)
Quantum chemistry (UO, W2018, S2019)
Statistical physics (UO, W2016, W2017, W2018)
Statistical physics seminars (UO, W2016, W2017, W2018)
Quantum physics (UO, S2017)
Computers in physics (UO, S24017/0.5)
Computational chemistry (UPOL, W2013, W2014, W2015)
Postdocs:
Otto Kohulak (2019 )
Students:
Matej Ditte (MSc. research stay, 2018 )
Vladimir Kolesar (PhD. 2018 )
Roman Fanta (PhD. 2018 , MSc. 20162018)
Rostislav Langer (BSc. 20152016)