Luboš Mitáš

North Carolina State University — United States

Physics and Astronomy · Physical Sciences

42h-index8.8kcitations261works1.62yr avg
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Research Topics

Advanced Chemical Physics Studies(130), Catalysis and Oxidation Reactions(42), Physics of Superconductivity and Magnetism(33), Quantum, superfluid, helium dynamics(30), Rare-earth and actinide compounds(23)

Publications261 total

Quantum Monte Carlo Pair Orbital Wave Functions for Periodic Systems
Physical Review Letters·2025
A new generation of effective core potentials: Selected lanthanides and heavy elements II
The Journal of Chemical Physics·2025Open Access
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer
The Journal of Chemical Physics·2025· 4 citedOpen Access
Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
Applied Physics Reviews·2025· 5 citedOpen Access
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
arXiv (Cornell University)·2025· 1 citedOpen Access
Splines and Radial Basis Functions Interpolation
Geographic Information Science & Technology Body of Knowledge·2025Open Access
Fixed-node errors in real space quantum Monte Carlo at high densities: Closed-shell atomic correlation energies
Chemical Physics Letters·2024· 1 cited
Fixed-node errors in real space quantum Monte Carlo at high densities: closed-shell atomic correlation energies
arXiv (Cornell University)·2024Open Access
Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
arXiv (Cornell University)·2024· 1 citedOpen Access
A new generation of effective core potentials: Selected lanthanides and heavy elements
The Journal of Chemical Physics·2024· 4 citedOpen Access
Metals and Quantum Materials with Spin-orbit Interactions by Quantum Monte Carlo methods
2023Open Access
Colossal band gap response of single-layer phosphorene to strain predicted by quantum Monte Carlo
Physical Review Research·2023· 7 citedOpen Access
The role of electron correlations in the electronic structure of putative Chern magnet TbMn6Sn6
npj Quantum Materials·2023· 9 citedOpen Access
Quantum Monte Carlo pair orbital wave functions for periodic systems towards the thermodynamical limit: ground states, excitations and spinors
arXiv (Cornell University)·2023Open Access
A new generation of effective core potentials: selected Lanthanides and heavy elements
arXiv (Cornell University)·2023Open Access
The role of electron correlations in the electronic structure of putative Chern magnet TbMn$_6$Sn$_6$
arXiv (Cornell University)·2023Open Access
Correlation consistent effective core potentials for late 3<i>d</i> transition metals adapted for plane wave calculations
The Journal of Chemical Physics·2022· 8 citedOpen Access
Electronic structure of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>α</mml:mi><mml:mtext>−</mml:mtext><mml:msub><mml:mi>RuCl</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> by fixed-node and fixed-phase diffusion Monte Carlo methods
Physical review. B./Physical review. B·2022· 7 citedOpen Access
A new generation of effective core potentials from correlated and spin–orbit calculations: Selected heavy elements
The Journal of Chemical Physics·2022· 21 citedOpen Access
Assessing the accuracy of compound formation energies with quantum Monte Carlo
Physical review. B./Physical review. B·2022Open Access
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Frequent Co-authors

Helena Mitášová(10), Lucas K. Wagner(8), Jeffrey C. Grossman(7), Matúš Dubecký(6), Michal Bajdich(5), Munir H. Nayfeh(4), Jindřich Kolorenč(4), G. Belomoin(3), Joel Therrien(3), David M. Ceperley(3), I. Štich(3), Petr Jurečka(3), René Derian(3), R. D. Twesten(2), William M. Brown(2), Jaroslav Hofierka(2), G. Drobný(2), K. E. Schmidt(2), Russell S. Harmon(2), Pavel Hobza(2)