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

• Accurate Atomic Correlation and Total Energies for Correlation-Consistent Effective Core Potentials II: Rb–Xe Elements , Journal of Chemical Theory and Computation (2026)
• Interlayer coupling in two-dimensional MoS 2 and phosphorene bilayers: Benchmark quantum Monte Carlo study of interaction energies and quasiparticle band gaps , Physical review. B./Physical review. B (2026)
• Refinement of the Electrochemical Description of the Nitrogenase Cofactor: Ground States, Activation and N2 Selectivity from Quantum Monte Carlo , ChemRxiv (2026)
• 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)
• Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer , arXiv (Cornell University) (2025)
• Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer , The Journal of Chemical Physics (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)

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