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
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.
Methodological and Benchmark Results:
 M. Dubecky: J. Chem. Theory Comput. 13, 36263635, 2017 (ACS)
 M. Dubecky: Phys. Rev. E 95, 033308, 2017 (APS, arXiv)
 M. Dubecky: Noncovalent Interactions by QMC: Speedup by OneParticle BasisSet Size Reduction In: 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, 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)
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:
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, Czech)
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:
Computers in physics (UO, S2017/0.5)
Quantum physics (UO, S2017)
Statistical physics (UO, W2016)
Statistical physics seminars (UO, W2016)
Computational chemistry (UPOL, W2013, W2014, W2015)
Supervised Students:
Roman Fanta (MSc., 2016 )
Rostislav Langer (BSc., 20152016)