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Lubos Mitas



Professor Mitas joined the NC State Department of Physics after spending several years as a theorist at the National Center for Supercomputing Applications, University of Illinois. He is a member of the Center for High Performance Simulation specializing in computational and theoretical approaches for nanoscience/materials, biomolecular and quantum systems. His work includes many-body computational methods such as quantum Monte Carlo simulations of electronic structures. He is known for pioneering high-accuracy calculations of atoms, molecules,clusters and solids, analysis of manybody nodes of fermion states and applications of pairing wave functions to electronic structure. He has also been co-developer of the RST method-a multidimensionalspatial interpolation provides methods for transformation of values representing landscape phenomena measured at scattered points to 2D, 3D and 4D grids which are suitable for modeling, visualization and simulations of geospatial processes.

Select Publications

M. C. Bennett, A. H. Kulahlioglu, & L. Mitas, Chemical Physics Letters 667, (2017)
"A quantum Monte Carlo study of mono(benzene) TM and bis(benzene) TM systems"

M. Dubecky, L. Mitas, & P. Jurecka, Chemical Reviews 116, 9, (2016)
"Noncovalent interactions by quantum Monte Carlo"

C. A. Melton, M. Y. Zhu, S. Guo, A. Ambrosetti, F. Pederiva, L. Mitas, Physical Review A 93, 4, (2016)
"Spin-orbit interactions in electronic structure quantum Monte Carlo methods"

A. Ambrosetti, P. L. Silvestrelli, F. Pederiva, L. Mitas, F. Toigo, Physical Review A 91, 5, (2015)
"Repulsive atomic Fermi gas with Rashba spin-orbit coupling: A quantum Monte Carlo study"

Matúš Dubecký, René Derian, Petr Jurečka, Pavel Hobza, Lubos Mitas, Michal Otyepka, Physical Chemistry Chemical Physics 16, 38, pp.20915 (2014)
"Quantum Monte Carlo for noncovalent interactions: An efficient protocal attaining benchmark accuracy"

Matúš Dubecký, Petr Jurečka, René Derian, Pavel Hobza, Michal Otyepka, Lubos Mitas, J. of chem. theory and comp. 9, 10, 4287-4292 (2013)
"Quantum Monte Carlo methods describe noncovalent interactions with subchemical accuracy"

L Horváthová, M Dubecký, Lubos Mitas, I Štich, Physical review letters 109, 5, 053001 (2012)
"Spin multiplicity and symmetry breaking in vanadium-benzene complexes"

Jindřich Kolorenč, Lubos Mitas, Reports on Progress in Physics 74, 2, 026502 (2011)
"Applications of quantum Monte Carlo methods in condensed systems"

Jindřich Kolorenč, Shuming Hu, Lubos Mitas, Physical Review B 82, 11, 115108 (2010)
"Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals"

L.K. Wagner, M. Bajdich and L. Mitas, J. Comput. Phys. 228, 3390 (2009)
"QWalk: quantum Monte Carlo code for electronic structure"

J. Kolorenc, L. Mitas, Phys. Rev. Lett.,101, 185502 (2008)
"Quantum Monte Carlo calculations of structural properties of FeO solid under pressure"

M. Bajdich, L. Mitas, K.E. Schmidt, Phys. Rev. B 77, 115112 (2008)
"Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods"

L. Mitas, Phys. Rev. Lett. 96, 240402 (2006)
"Structure of fermion nodes and nodal cells"

M. Bajdich, L.K. Wagner, G. Drobny, L. Mitas, K. E. Schmidt, Phys. Rev. Lett. 96,130201 (2006)
"Pfaffian wave functions for electronic structure quantum Monte Carlo"

Honors & Awards

  • Fellow of the American Physical Society