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2024 journal article
A new generation of effective core potentials: Selected lanthanides and heavy elements
JOURNAL OF CHEMICAL PHYSICS, 160(8).
2023 journal article
Colossal band gap response of single-layer phosphorene to strain predicted by quantum Monte Carlo
PHYSICAL REVIEW RESEARCH, 5(3).
2023 journal article
The role of electron correlations in the electronic structure of putative Chern magnet TbMn<sub>6</sub>Sn<sub>6</sub>
NPJ QUANTUM MATERIALS, 8(1).
2022 journal article
A new generation of effective core potentials from correlated and spin-orbit calculations: Selected heavy elements
JOURNAL OF CHEMICAL PHYSICS, 157(5).
2022 journal article
A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities
CHEMICAL PHYSICS, 554.
2022 journal article
Assessing the accuracy of compound formation energies with quantum Monte Carlo
PHYSICAL REVIEW B, 105(22).
2022 journal article
Correlation consistent effective core potentials for late 3d transition metals adapted for plane wave calculations
JOURNAL OF CHEMICAL PHYSICS, 157(17).
2022 journal article
Electronic structure of a-RuCl3 by fixed-node and fixed-phase diffusion Monte Carlo methods
PHYSICAL REVIEW B, 106(7).
2022 article
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.
2022 journal article
Weighted nodal domain averages of eigenstates for quantum Monte Carlo and beyond
CHEMICAL PHYSICS, 557.
2021 journal article
Cohesion and excitations of diamond-structure silicon by quantum Monte Carlo: Benchmarks and control of systematic biases
PHYSICAL REVIEW B, 103(20).
2020 journal article
Accurate Atomic Correlation and Total Energies for Correlation Consistent Effective Core Potentials
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16(3), 1482–1502.
2020 journal article
Binding and excitations in SixHy molecular systems using quantum Monte Carlo
JOURNAL OF CHEMICAL PHYSICS, 153(14).
2020 journal article
Fundamental gap of fluorographene by many-body GW and fixed-node diffusion Monte Carlo methods
JOURNAL OF CHEMICAL PHYSICS, 153(18).
2020 journal article
Many-body electronic structure of LaScO3 by real-space quantum Monte Carlo
PHYSICAL REVIEW B, 102(4).
2020 journal article
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
JOURNAL OF CHEMICAL PHYSICS, 152(17).
2019 journal article
A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions
JOURNAL OF CHEMICAL PHYSICS, 151(14).
2019 journal article
A quantum Monte Carlo study of the molybdenum dimer (Mo-2)
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1170.
2019 journal article
Many-Body Quantum Monte Carlo Study of 2D Materials: Cohesion and Band Gap in Single-Layer Phosphorene
PHYSICAL REVIEW X, 9(1).
2019 journal article
Projector quantum Monte Carlo with averaged vs explicit spin-orbit effects: Applications to tungsten molecular systems
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 128, 367–373.
2019 journal article
Toward Accurate Hydrogen Bonds by Scalable Quantum Monte Carlo
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15(6), 3552–3557.
2018 journal article
A new generation of effective core potentials from correlated calculations: 2nd row elements
JOURNAL OF CHEMICAL PHYSICS, 149(10).
2018 journal article
A new generation of effective core potentials from correlated calculations: 3d transition metal series
JOURNAL OF CHEMICAL PHYSICS, 149(13).
2018 review
The 2019 materials by design roadmap
[Review of ]. JOURNAL OF PHYSICS D-APPLIED PHYSICS, 52(1).
2017 journal article
A new generation of effective core potentials for correlated calculations
JOURNAL OF CHEMICAL PHYSICS, 147(22).
2017 journal article
A quantum Monte Carlo study of mono(benzene) TM and bis(benzene) TM systems
CHEMICAL PHYSICS LETTERS, 667, 74–78.
2017 journal article
Quantum Monte Carlo with variable spins: Fixed-phase and fixed-node approximations
PHYSICAL REVIEW E, 96(4).
2016 journal article
Charged vanadium-benzene multidecker clusters: DFT and quantum Monte Carlo study
JOURNAL OF CHEMICAL PHYSICS, 144(6).
2016 conference paper
Fixed-node and fixed-phase approximations and their relationship to variable spins in quantum monte carlo
Recent progress in quantum monte carlo, 1234, 1–13.
2016 journal article
Global-view coefficients: a data management solution for parallel quantum Monte Carlo applications
CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 28(13), 3655–3671.
2016 review
Noncovalent Interactions by Quantum Monte Carlo
[Review of ]. CHEMICAL REVIEWS, 116(9), 5188–5215.
2016 journal article
Quantum Monte Carlo with variable spins
JOURNAL OF CHEMICAL PHYSICS, 144(24).
2016 journal article
Spin-orbit interactions in electronic structure quantum Monte Carlo methods
PHYSICAL REVIEW A, 93(4).
2015 journal article
Fixed-node diffusion Monte Carlo method for lithium systems
PHYSICAL REVIEW B, 92(4).
2015 journal article
Repulsive atomic Fermi gas with Rashba spin-orbit coupling: A quantum Monte Carlo study
Physical Review. A, 91(5).
2014 journal article
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.
2014 journal article
Communication: Fixed-node errors in quantum Monte Carlo: Interplay of electron density and node nonlinearities
The Journal of Chemical Physics, 140(4), 041102.
2014 journal article
Density dependence of fixed-node errors in diffusion quantum Monte Carlo: Triplet pair correlations
CHEMICAL PHYSICS LETTERS, 591, 170–174.
2014 journal article
Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16(38), 20915–20923.
2014 journal article
Quantum Monte Carlo study of one-dimensional transition-metal organometallic cluster systems and their suitability as spin filters
PHYSICAL REVIEW B, 90(11).
2013 journal article
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9(10), 4287–4292.
2013 journal article
Study of Ne-core and He-core pseudopotential errors in the MnO molecule: Quantum Monte Carlo benchmark
CHEMICAL PHYSICS LETTERS, 572, 136–140.
2013 journal article
Study of dipole moments of LiSr and KRb molecules by quantum Monte Carlo methods
MOLECULAR PHYSICS, 111(12-13), 1744–1752.
2012 journal article
Impact of electron density on the fixed-node errors in Quantum Monte Carlo of atomic systems
Chemical Physics Letters, 528, 59–62.
2012 conference paper
Many-body nodal hypersurface and domain averages for correlated wave functions
Advances in quantum monte carlo, 1094, 77–87.
2012 journal article
Quantum Monte Carlo Study of pi-Bonded Transition Metal Organometallics: Neutral and Cationic Vanadium-Benzene and Cobalt-Benzene Half Sandwiches
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9(1), 390–400.
2012 journal article
Spin Multiplicity and Symmetry Breaking in Vanadium-Benzene Complexes
PHYSICAL REVIEW LETTERS, 109(5).
2012 journal article
Variational Monte Carlo for spin-orbit interacting systems
PHYSICAL REVIEW B, 85(4).
2011 review
Applications of quantum Monte Carlo methods in condensed systems
[Review of ]. REPORTS ON PROGRESS IN PHYSICS, 74(2).
2011 journal article
Atomic Fermi gas in the unitary limit by quantum Monte Carlo methods: Effects of the interaction range
PHYSICAL REVIEW A, 84(2).
2011 journal article
Precision benchmark calculations for four particles at unitarity
PHYSICAL REVIEW A, 83(6).
2010 article
Electronic structure of solid FeO at high pressures by quantum Monte Carlo methods
PROCEEDINGS OF THE 22TH WORKSHOP ON COMPUTER SIMULATION STUDIES IN CONDENSED MATTER PHYSICS (CSP 2009), Vol. 3, pp. 1437–1441.
2010 journal article
Ground and excited electronic states of azobenzene: A quantum Monte Carlo study
JOURNAL OF CHEMICAL PHYSICS, 133(24).
2010 journal article
Pairing in Cold Atoms and other Applications for Quantum Monte Carlo methods
Physics Procedia, 3(3), 1397–1410.
2010 article
Quantum Monte Carlo Studies of Transition Metal Oxides
THEORETICAL AND COMPUTATIONAL METHODS IN MINERAL PHYSICS: GEOPHYSICAL APPLICATIONS, Vol. 71, pp. 137–145.
2010 journal article
Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals
PHYSICAL REVIEW B, 82(11).
2009 review
ELECTRONIC STRUCTURE QUANTUM MONTE CARLO
[Review of ]. ACTA PHYSICA SLOVACA, 59(2), 81–168.
2009 journal article
QWalk: A quantum Monte Carlo program for electronic structure
JOURNAL OF COMPUTATIONAL PHYSICS, 228(9), 3390–3404.
2009 journal article
Quantum Monte Carlo for atoms, molecules and solids
CHEMICAL PHYSICS LETTERS, 478(1-3), 1–10.
2009 journal article
Theoretical Study of Electronic and Atomic Structures of (MnO)(n)
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 6(12), 2583–2588.
2008 article
Persistent current of correlated electrons in mesoscopic ring with impurity
Krcmar, R., Gendiar, A., Mosko, M., Nemeth, R., Vagner, P., & Mitas, L. (2008, March). PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, Vol. 40, pp. 1507–1509.
2008 journal article
Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods
PHYSICAL REVIEW B, 77(11).
2007 journal article
B1-to-B8 structural phase transition in MnO under pressure: Comparison of all-electron and pseudopotential approaches
PHYSICAL REVIEW B, 75(23).
2007 journal article
Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo
JOURNAL OF CHEMICAL PHYSICS, 126(3).
2006 journal article
Hartree–Fock versus quantum Monte Carlo study of persistent current in a one-dimensional ring with single scatterer
Physica E: Low-Dimensional Systems and Nanostructures, 32(1-2), 350–353.
2006 journal article
Pfaffian pairing wave functions in electronic-structure quantum Monte Carlo simulations
PHYSICAL REVIEW LETTERS, 96(13).
2006 journal article
Real-time landscape model interaction using a tangible geospatial modeling environment
IEEE COMPUTER GRAPHICS AND APPLICATIONS, 26(4), 55–63.
Contributors: H. Mitasova n , n, C. Ratti *, H. Ishii *, J. Alonso* & R. Harmon *
2006 journal article
Structure of fermion nodes and nodal cells
PHYSICAL REVIEW LETTERS, 96(24).
2005 journal article
Approximate and exact nodes of fermionic wavefunctions: Coordinate transformations and topologies
PHYSICAL REVIEW B, 72(7).
2005 journal article
Efficient quantum monte carlo energies for molecular dynamics simulations
PHYSICAL REVIEW LETTERS, 94(5).
2005 journal article
Simultaneous spline approximation and topographic analysis for lidar elevation data in open-source GIS
IEEE GEOSCIENCE AND REMOTE SENSING LETTERS, 2(4), 375–379.
Contributors: H. Mitasova n , n & R. Harmon
2003 journal article
A quantum Monte Carlo and density functional theory study of the electronic structure of peroxynitrite anion
JOURNAL OF CHEMICAL PHYSICS, 118(11), 4987–4992.
2003 journal article
A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules
CHEMICAL PHYSICS LETTERS, 370(3-4), 412–417.
2003 journal article
Electronic structure and ground states of transition metals encapsulated in a Si-12 hexagonal prism cage
PHYSICAL REVIEW B, 68(15).
2002 journal article
Effects of surface termination on the band gap of ultrabright Si-29 nanoparticles: Experiments and computational models
PHYSICAL REVIEW B, 65(19).
2002 journal article
Ground-state reconstruction of the Si(001) surface: symmetric versus buckled dimers
CHEMICAL PHYSICS LETTERS, 362(5-6), 559–566.
2002 journal article
Observation of a magic discrete family of ultrabright Si nanoparticles
APPLIED PHYSICS LETTERS, 80(5), 841–843.
2002 journal article
Quantum Monte Carlo methods for electronic structure of nanosystems
ISRAEL JOURNAL OF CHEMISTRY, 42(2-3), 261–268.
2001 journal article
Effect of surface reconstruction on the structural prototypes of ultrasmall ultrabright Si-29 nanoparticles
APPLIED PHYSICS LETTERS, 78(13), 1918–1920.
2001 review
Quantum Monte Carlo simulations of solids
[Review of ]. REVIEWS OF MODERN PHYSICS, 73(1), 33–83.
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