Matúš Dubecký, Department of Physics, University of Ostrava, Czech Republic & ATRI, Slovak University of Technology, Slovakia
Full 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.
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.
Methodological and Benchmark Results:
– R. Fanta, V. Kolesar, M. Dubecky: Reference lattice energy of a model one-dimensional hydrogen fluoride crystal, in preparation
– 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, arXiv)
– M. Dubecky: (chapter) 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, 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)
Oct 10, 2019: MSc. student M. Mistrik joined our group to pursue MSc. project supervised by MD
Oct 9, 2019: paper published in Phys. Rev. Lett. (APS)
Sep 6-9, 2019: two posters presented at CESTC 2019 Symposium in Schlaining, Austria.
May 9, 2019: invited talk at Department of Condensed Matter Physics, Charles University in Prague (Fractional charge by fixed-node 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 Fixed-Node Diffusion Monte Carlo for Noncovalent Interactions presented at APS March Meeting 2019 in Boston
Feb 19-21, 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 28-30, 2018: 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 9-12, 2018: Two posters, Benchmark computations of infinite linear chain of HF molecules (RF, MD), and, Gaussian basis set saturation in fixed-node 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 1-determinant 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 (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 in Czech language)
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
Monte Carlo Methods (UO, W2018)
Quantum chemistry (UO, W2018, S2019)
Statistical physics (UO, W2016, W2017, W2018, W2019)
Statistical physics seminars (UO, W2016, W2017, W2018)
Quantum physics (UO, S2017)
Computers in physics (UO, S2017/50%)
Computational chemistry (UPOL, W2013, W2014, W2015)
Otto Kohulak (S2019- )
Martin Mistrik (MSc. W2019-)
Vladimir Kolesar (PhD. W2018- )
Roman Fanta (PhD. W2018- , MSc. W2016-S2018)
Matej Ditte (MSc. research stay, S2018-W2019)
Rostislav Langer (BSc. W2015-S2016)