Lubos Mitas

A new generation of effective core potentials: Selected lanthanides and heavy elements II

Madany, O., Kincaid, B., Shaikh, A., Morningstar, E., & Mitas, L. (2025, September 16). The Journal of Chemical Physics, Vol. 163.

Quantum Monte Carlo Pair Orbital Wave Functions for Periodic Systems

Mitas, L. (2025, September 16). Physical Review Letters, Vol. 135.

Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer

Pia, F. D., Shi, B. X., Al-Hamdani, Y. S., Alfé, D., Anderson, T. A., Barborini, M., … Zen, A. (2025, September 8). The Journal of Chemical Physics.

Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods

Wines, D., Ahn, J., Benali, A., Kent, P. R. C., Krogel, J. T., Kwon, Y., … Ataca, C. (2025, August 22). Applied Physics Reviews, Vol. 12.

A new generation of effective core potentials: Selected lanthanides and heavy elements

Zhou, H., Kincaid, B., Wang, G., Annaberdiyev, A., Ganesh, P., & Mitas, L. (2024, February 23). The Journal of Chemical Physics, Vol. 160.

Fixed-node errors in real space quantum Monte Carlo at high densities: Closed-shell atomic correlation energies

Mitas, L. (2024, December 5). Chemical Physics Letters, Vol. 860.

A new generation of effective core potentials: selected Lanthanides and heavy elements

Zhou, H., Kincaid, B., Wang, G., Annaberdiyev, A., Ganesh, P., & Mitas, L. (2023, September 21). ArXiv (Cornell University).

Colossal band gap response of single-layer phosphorene to strain predicted by quantum Monte Carlo

Huang, Y., Faizan, A., Manzoor, M., Brndiar, J., Mitas, L., Fabian, J., & Štich, I. (2023, September 28). Physical Review Research, Vol. 5.

Quantum Monte Carlo pair orbital wave functions for periodic systems towards the thermodynamical limit: ground states, excitations and spinors

Mitas, L. (2023, September 26). ArXiv (Cornell University).

The role of electron correlations in the electronic structure of putative Chern magnet TbMn6Sn6

Annaberdiyev, A., Mandal, S., Mitas, L., Krogel, J. T., & Ganesh, P. (2023, September 27). Npj Quantum Materials, Vol. 8.

A new generation of effective core potentials from correlated and spin–orbit calculations: Selected heavy elements

Wang, G., Kincaid, B., Zhou, H., Annaberdiyev, A., Bennett, M. C., Krogel, J. T., & Mitas, L. (2022, July 5). The Journal of Chemical Physics, Vol. 157.

Assessing the accuracy of compound formation energies with quantum Monte\n Carlo

Isaacs, E. B., Shin, H., Annaberdiyev, A., Wolverton, C., Mitas, L., Benali, A., & Heinonen, O. (2022, April 7). ArXiv (Cornell University), Vol. 105.

Correlation consistent effective core potentials for late 3d transition metals adapted for plane wave calculations

Kincaid, B., Wang, G., Zhou, H., & Mitas, L. (2022, October 10). The Journal of Chemical Physics, Vol. 157.

Electronic structure of α−RuCl3 by fixed-node and fixed-phase diffusion Monte Carlo methods

Annaberdiyev, A., Melton, C. A., Wang, G., & Mitas, L. (2022, August 15). Physical Review. B./Physical Review. B, Vol. 106.

High Accuracy Transition Metal Effective Cores for the Many-Body Diffusion Monte Carlo Method

Bennett, M. C., Reboredo, F. A., Mitas, L., & Krogel, J. T. (2022, January 10). Journal of Chemical Theory and Computation, Vol. 18, pp. 828–839.

Weighted nodal domain averages of eigenstates for quantum Monte Carlo and beyond

Mitas, L., & Annaberdiyev, A. (2022, February 18). Chemical Physics, Vol. 557.

A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities

Zhou, H., Scemama, A., Wang, G., Annaberdiyev, A., Kincaid, B., Caffarel, M., & Mitas, L. (2021, November 9). Chemical Physics, Vol. 554.

Cohesion and excitations of diamond-structure silicon by quantum Monte Carlo: Benchmarks and control of systematic biases

Annaberdiyev, A., Wang, G., Melton, C. A., Bennett, M. C., & Mitas, L. (2021, May 21). Physical Review. B./Physical Review. B, Vol. 103.

Accurate Atomic Correlation and Total Energies for Correlation Consistent Effective Core Potentials

Annaberdiyev, A., Melton, C. A., Bennett, M. C., Wang, G., & Mitas, L. (2020, February 6). Journal of Chemical Theory and Computation, Vol. 16, pp. 1482–1502.

Binding and excitations in SixHy molecular systems using quantum Monte Carlo

Wang, G., Annaberdiyev, A., & Mitas, L. (2020, October 8). The Journal of Chemical Physics, Vol. 153, p. 144303.

Fundamental gap of fluorographene by many-body GW and fixed-node diffusion Monte Carlo methods

Dubecký, M., Karlický, F., Minárik, S., & Mitas, L. (2020, November 11). The Journal of Chemical Physics, Vol. 153, p. 184706.

Many-body electronic structure of LaScO3 by real-space quantum Monte Carlo

Melton, C. A., & Mitas, L. (2020, July 1). Physical Review. B./Physical Review. B, Vol. 102.

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

Kent, P. R. C., Annaberdiyev, A., Benali, A., Bennett, M. C., Borda, E. J. L., Doak, P., … Zhao, L. (2020, May 4). The Journal of Chemical Physics, Vol. 152.

A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions

Wang, G., Annaberdiyev, A., Melton, C. A., Bennett, M. C., Shulenburger, L., & Mitas, L. (2019, October 9). The Journal of Chemical Physics, Vol. 151, p. 144110.

A quantum Monte Carlo study of the molybdenum dimer (Mo2)

Kulahlioglu, A. H., & Mitas, L. (2019, November 11). Computational and Theoretical Chemistry, Vol. 1170.

Many-Body Quantum Monte Carlo Study of 2D Materials: Cohesion and Band Gap in Single-Layer Phosphorene

Frank, T., Derian, R., Tokár, K., Mitas, L., Fabian, J., & Štich, I. (2019, January 30). Physical Review X, Vol. 9.

Toward Accurate Hydrogen Bonds by Scalable Quantum Monte Carlo

Dubecký, M., Jurečka, P., Mitas, L., Ditte, M., & Fanta, R. (2019, April 26). Journal of Chemical Theory and Computation, Vol. 15, pp. 3552–3557.

QMCPACK: an open sourceab initioquantum Monte Carlo package for the electronic structure of atoms, molecules and solids

Kim, J., Baczewski, A. D., Beaudet, T. D., Benali, A., Bennett, M. C., Berrill, M. A., … Zhao, L. (2018, March 27). Journal of Physics Condensed Matter, Vol. 30.

A new generation of effective core potentials from correlated calculations: 2nd row elements

Bennett, M. C., Wang, G., Annaberdiyev, A., Melton, C. A., Shulenburger, L., & Mitas, L. (2018, September 14). The Journal of Chemical Physics, Vol. 149.

A new generation of effective core potentials from correlated calculations: 3d transition metal series

Annaberdiyev, A., Wang, G., Melton, C. A., Bennett, M. C., Shulenburger, L., & Mitas, L. (2018, October 3). The Journal of Chemical Physics, Vol. 149.

Projector quantum Monte Carlo with averaged vs explicit spin-orbit effects: Applications to tungsten molecular systems

Melton, C. A., Bennett, M. C., & Mitas, L. (2018, January 16). Journal of Physics and Chemistry of Solids, Vol. 128, pp. 367–373.

The 2019 materials by design roadmap

Alberi, K., Nardelli, M. B., Zakutayev, A., Mitas, L., Curtarolo, S., Jain, A., … Perkins, J. (2018, August 9). Journal of Physics D Applied Physics, Vol. 52.

A new generation of effective core potentials for correlated calculations

Bennett, M. C., Melton, C. A., Annaberdiyev, A., Wang, G., Shulenburger, L., & Mitas, L. (2017, December 12). The Journal of Chemical Physics, Vol. 147.

Quantum Monte Carlo with variable spins: Fixed-phase and fixed-node approximations

Melton, C. A., & Mitas, L. (2017, October 10). Physical Review. E, Vol. 96.

A quantum Monte Carlo study of mono(benzene) TM and bis(benzene) TM systems

Bennett, M. C., Kulahlioglu, A. H., & Mitas, L. (2016, November 17). Chemical Physics Letters, Vol. 667, pp. 74–78.

Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study

Tokár, K., Derian, R., Mitas, L., & Štich, I. (2016, February 8). The Journal of Chemical Physics, Vol. 144.

Fixed-Node and Fixed-Phase Approximations and Their Relationship to Variable Spins in Quantum Monte Carlo

Melton, C. A., & Mitas, L. (2016, January 1). ACS Symposium Series, Vol. 1234, pp. 1–13.

Global‐view coefficients: a data management solution for parallel quantum Monte Carlo applications

Niu, Q., Dinan, J., Tirukkovalur, S., Benali, A., Kim, J., Mitas, L., … Sadayappan, P. (2016, January 28). Concurrency and Computation Practice and Experience, Vol. 28, pp. 3655–3671.

Noncovalent Interactions by Quantum Monte Carlo

Dubecký, M., Mitas, L., & Jurečka, P. (2016, April 15). Chemical Reviews, Vol. 116, pp. 5188–5215.

Preface

Tanaka, S., Roy, P.-N., & Mitas, L. (2016, January 1). ACS Symposium Series, Vol. 1234, p. ix.

Quantum Monte Carlo with variable spins

Melton, C. A., Bennett, M. C., & Mitas, L. (2016, June 28). The Journal of Chemical Physics, Vol. 144.

Spin-orbit interactions in electronic structure quantum Monte Carlo methods

Melton, C. A., Zhu, M., Guo, S., Ambrosetti, A., Pederiva, F., & Mitas, L. (2016, April 7). Physical Review. A/Physical Review, A, Vol. 93.

Fixed-node diffusion Monte Carlo method for lithium systems

Rasch, K. M., & Mitas, L. (2015, July 24). Physical Review B, Vol. 92.

Repulsive atomic Fermi gas with Rashba spin-orbit coupling: A quantum Monte Carlo study

Ambrosetti, A., Silvestrelli, P. L., Pederiva, F., Mitas, L., & Toigo, F. (2015, May 26). Physical Review A, Vol. 91.

A quantum Monte Carlo study of zinc-porphyrin: Vertical excitation between the singlet ground state and the lowest-lying singlet excited state

Computational and Theoretical Chemistry, 1046, 6–9.

Communication: Fixed-node errors in quantum Monte Carlo: Interplay of electron density and node nonlinearities

The Journal of Chemical Physics, 140(4), 041102.

Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy

Dubecký, M., Derian, R., Jurečka, P., Mitas, L., Hobza, P., & Otyepka, M. (2014, January 1). Physical Chemistry Chemical Physics, Vol. 16, pp. 20915–20923.

Quantum Monte Carlo study of one-dimensional transition-metal organometallic cluster systems and their suitability as spin filters

Horváthová, L., Derian, R., Mitas, L., & Štich, I. (2014, September 11). Physical Review B, Vol. 90.

Density dependence of fixed-node errors in diffusion quantum Monte Carlo: Triplet pair correlations

Kulahlioglu, A. H., Rasch, K., Hu, S., & Mitas, L. (2013, November 21). Chemical Physics Letters, Vol. 591, pp. 170–174.

Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy

Dubecký, M., Jurečka, P., Derian, R., Hobza, P., Otyepka, M., & Mitas, L. (2013, August 30). Journal of Chemical Theory and Computation, Vol. 9, pp. 4287–4292.

Study of Ne-core and He-core pseudopotential errors in the MnO molecule: Quantum Monte Carlo benchmark

Zhu, M., & Mitas, L. (2013, April 17). Chemical Physics Letters, Vol. 572, pp. 136–140.

Study of dipole moments of LiSr and KRb molecules by quantum Monte Carlo methods

Guo, S., Bajdich, M., Mitas, L., & Reynolds, P. J. (2013, June 18). Molecular Physics, Vol. 111, pp. 1744–1752.

A global address space approach to automated data management for parallel Quantum Monte Carlo applications

Niu, Q., Dinan, J., Tirukkovalur, S., Mitas, L., Wagner, L., & Sadayappan, P. (2012, December 1). 2012 19th International Conference on High Performance Computing, HiPC 2012.

Impact of electron density on the fixed-node errors in Quantum Monte Carlo of atomic systems

Chemical Physics Letters, 528, 59–62.

Many-body nodal hypersurface and domain averages for correlated wave functions

Advances in quantum monte carlo, 1094, 77–87.

Quantum Monte Carlo Study of π-Bonded Transition Metal Organometallics: Neutral and Cationic Vanadium–Benzene and Cobalt–Benzene Half Sandwiches

Horváthová, L., Dubecký, M., Mitas, L., & Štich, I. (2012, December 5). Journal of Chemical Theory and Computation, Vol. 9, pp. 390–400.

Quantum Monte Carlo in Presence of Spin-Orbit Interaction

Ambrosetti, A., Pederiva, F., Lipparini, E., & Mitas, L. (2012, January 1). ACS Symposium Series, Vol. 1094, pp. 119–130.

Spin Multiplicity and Symmetry Breaking in Vanadium-Benzene Complexes

Horváthová, L., Dubecký, M., Mitas, L., & Štich, I. (2012, July 31). Physical Review Letters, Vol. 109.

Variational Monte Carlo for spin-orbit interacting systems

Ambrosetti, A., Silvestrelli, P. L., Toigo, F., Mitas, L., & Pederiva, F. (2012, January 17). Physical Review B, Vol. 85.

Applications of quantum Monte Carlo methods in condensed systems

Kolorenč, J., & Mitas, L. (2011, January 21). Reports on Progress in Physics, Vol. 74.

Atomic Fermi gas in the unitary limit by quantum Monte Carlo methods: Effects of the interaction range

Li, X., Kolorenč, J., & Mitas, L. (2011, August 8). Physical Review A, Vol. 84.

Precision benchmark calculations for four particles at unitarity

Bour, S., Li, X., Lee, D., Meißner, U.-G., & Mitas, L. (2011, June 15). Physical Review A, Vol. 83.

Electronic structure of solid FeO at high pressures by quantum Monte Carlo methods

Kolorenč, J., & Mitas, L. (2010, February 1). Physics Procedia, Vol. 3, pp. 1437–1441.

Ground and excited electronic states of azobenzene: A quantum Monte Carlo study

Dubecký, M., Derian, R., Mitas, L., & Štich, I. (2010, December 22). The Journal of Chemical Physics, Vol. 133.

Pairing in Cold Atoms and other Applications for Quantum Monte Carlo methods

Physics Procedia, 3(3), 1397–1410.

Quantum Monte Carlo Studies of Transition Metal Oxides

Mitas, L., & Kolorenc, J. (2010, January 1). Reviews in Mineralogy and Geochemistry, Vol. 71, pp. 137–146.

Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals

Kolorenč, J., Hu, S., & Mitas, L. (2010, September 8). Physical Review B, Vol. 82.

Electronic structure quantum Monte Carlo

Bajdich, M., & Mitas, L. (2009, April 1). Acta Physica Slovaca Reviews and Tutorials, Vol. 59, pp. 81–168.

QWalk: A quantum Monte Carlo program for electronic structure

Wagner, L. K., Bajdich, M., & Mitas, L. (2009, January 30). Journal of Computational Physics, Vol. 228, pp. 3390–3404.

Quantum Monte Carlo for atoms, molecules and solids

Lester, W. A., Mitas, L., & Hammond, B. (2009, July 4). Chemical Physics Letters, Vol. 478, pp. 1–10.

Theoretical Study of Electronic and Atomic Structures of (MnO)<SUB><I>n</I></SUB>

Kino, H., Wagner, L. K., & Mitas, L. (2009, December 1). Journal of Computational and Theoretical Nanoscience, Vol. 6, pp. 2583–2588.

Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods

Bajdich, M., Mitas, L., Wagner, L. K., & Schmidt, K. E. (2008, March 10). Physical Review B, Vol. 77.

Quantum Monte Carlo Calculations of Structural Properties of FeO Under Pressure

Kolorenč, J., & Mitas, L. (2008, October 28). Physical Review Letters, Vol. 101.

Quantum Monte Carlo algorithms for electronic structure at the petascale; the Endstation project

Esler, K. P., Kim, J., Ceperley, D. M., Purwanto, W., Walter, E. J., Krakauer, H., … Srinivasan, A. (2008, July 1). Journal of Physics Conference Series, Vol. 125.