Lubos Mitas

Bio

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 many body nodes of fermion states and applications of pairing wave functions to electronic structures. He has also been co-developer of multi- dimensional spatial interpolation and landscape processes methods for modeling, visualization and simulations of geospatial processes.

Publications

• A new generation of effective core potentials: Selected lanthanides and heavy elements II , The Journal of Chemical Physics (2025)
• Quantum Monte Carlo Pair Orbital Wave Functions for Periodic Systems , Physical Review Letters (2025)
• Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods , Applied Physics Reviews (2025)
• A new generation of effective core potentials: Selected lanthanides and heavy elements , The Journal of Chemical Physics (2024)
• Fixed-node errors in real space quantum Monte Carlo at high densities: Closed-shell atomic correlation energies , Chemical Physics Letters (2024)
• A new generation of effective core potentials: selected lanthanides and heavy elements , arXiv (2023)
• Colossal band gap response of single-layer phosphorene to strain predicted by quantum Monte Carlo , Physical Review Research (2023)
• Quantum Monte Carlo pair orbital wave functions for periodic systems towards the thermodynamical limit: ground states, excitations and spinors , arXiv (2023)
• The role of electron correlations in the electronic structure of putative Chern magnet TbMn6Sn6 , npj Quantum Materials (2023)
• A new generation of effective core potentials from correlated and spin–orbit calculations: Selected heavy elements , The Journal of Chemical Physics (2022)

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