Lubos Mitas

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

CHEMICAL PHYSICS LETTERS, 860.

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

JOURNAL OF CHEMICAL PHYSICS, 160(8).

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

PHYSICAL REVIEW RESEARCH, 5(3).

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

NPJ QUANTUM MATERIALS, 8(1).

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

JOURNAL OF CHEMICAL PHYSICS, 157(5).

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

CHEMICAL PHYSICS, 554.

Assessing the accuracy of compound formation energies with quantum Monte Carlo

PHYSICAL REVIEW B, 105(22).

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

JOURNAL OF CHEMICAL PHYSICS, 157(17).

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

PHYSICAL REVIEW B, 106(7).

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.

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

CHEMICAL PHYSICS, 557.

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

PHYSICAL REVIEW B, 103(20).

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

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16(3), 1482–1502.

Binding and excitations in SixHy molecular systems using quantum Monte Carlo

JOURNAL OF CHEMICAL PHYSICS, 153(14).

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

JOURNAL OF CHEMICAL PHYSICS, 153(18).

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

PHYSICAL REVIEW B, 102(4).

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).

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).

A quantum Monte Carlo study of the molybdenum dimer (Mo-2)

COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1170.

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

PHYSICAL REVIEW X, 9(1).

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.

The 2019 materials by design roadmap

[Review of ]. JOURNAL OF PHYSICS D-APPLIED PHYSICS, 52(1).

Toward Accurate Hydrogen Bonds by Scalable Quantum Monte Carlo

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15(6), 3552–3557.

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

JOURNAL OF CHEMICAL PHYSICS, 149(10).

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

JOURNAL OF CHEMICAL PHYSICS, 149(13).

A new generation of effective core potentials for correlated calculations

JOURNAL OF CHEMICAL PHYSICS, 147(22).

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

CHEMICAL PHYSICS LETTERS, 667, 74–78.

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

PHYSICAL REVIEW E, 96(4).

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

JOURNAL OF CHEMICAL PHYSICS, 144(6).

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.

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

CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 28(13), 3655–3671.

Noncovalent Interactions by Quantum Monte Carlo

[Review of ]. CHEMICAL REVIEWS, 116(9), 5188–5215.

Quantum Monte Carlo with variable spins

JOURNAL OF CHEMICAL PHYSICS, 144(24).

Spin-orbit interactions in electronic structure quantum Monte Carlo methods

PHYSICAL REVIEW A, 93(4).

Fixed-node diffusion Monte Carlo method for lithium systems

PHYSICAL REVIEW B, 92(4).

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

Physical Review. A, 91(5).

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.

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

CHEMICAL PHYSICS LETTERS, 591, 170–174.

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

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16(38), 20915–20923.

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

PHYSICAL REVIEW B, 90(11).

Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9(10), 4287–4292.

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.

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

CHEMICAL PHYSICS LETTERS, 572, 136–140.

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

MOLECULAR PHYSICS, 111(12-13), 1744–1752.

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.

Spin Multiplicity and Symmetry Breaking in Vanadium-Benzene Complexes

PHYSICAL REVIEW LETTERS, 109(5).

Variational Monte Carlo for spin-orbit interacting systems

PHYSICAL REVIEW B, 85(4).

Applications of quantum Monte Carlo methods in condensed systems

[Review of ]. REPORTS ON PROGRESS IN PHYSICS, 74(2).

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

PHYSICAL REVIEW A, 84(2).

Precision benchmark calculations for four particles at unitarity

PHYSICAL REVIEW A, 83(6).

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.

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

JOURNAL OF CHEMICAL PHYSICS, 133(24).

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

THEORETICAL AND COMPUTATIONAL METHODS IN MINERAL PHYSICS: GEOPHYSICAL APPLICATIONS, Vol. 71, pp. 137–145.

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

PHYSICAL REVIEW B, 82(11).

ELECTRONIC STRUCTURE QUANTUM MONTE CARLO

[Review of ]. ACTA PHYSICA SLOVACA, 59(2), 81–168.

QWalk: A quantum Monte Carlo program for electronic structure

JOURNAL OF COMPUTATIONAL PHYSICS, 228(9), 3390–3404.

Quantum Monte Carlo for atoms, molecules and solids

CHEMICAL PHYSICS LETTERS, 478(1-3), 1–10.

Theoretical Study of Electronic and Atomic Structures of (MnO)(n)

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 6(12), 2583–2588.

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.

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

PHYSICAL REVIEW B, 77(11).

B1-to-B8 structural phase transition in MnO under pressure: Comparison of all-electron and pseudopotential approaches

PHYSICAL REVIEW B, 75(23).

Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo

JOURNAL OF CHEMICAL PHYSICS, 126(3).

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.

Pfaffian pairing wave functions in electronic-structure quantum Monte Carlo simulations

PHYSICAL REVIEW LETTERS, 96(13).

Real-time landscape model interaction using a tangible geospatial modeling environment

IEEE COMPUTER GRAPHICS AND APPLICATIONS, 26(4), 55–63.

Structure of fermion nodes and nodal cells

PHYSICAL REVIEW LETTERS, 96(24).

Approximate and exact nodes of fermionic wavefunctions: Coordinate transformations and topologies

PHYSICAL REVIEW B, 72(7).

Efficient quantum monte carlo energies for molecular dynamics simulations

PHYSICAL REVIEW LETTERS, 94(5).

Simultaneous spline approximation and topographic analysis for lidar elevation data in open-source GIS

IEEE GEOSCIENCE AND REMOTE SENSING LETTERS, 2(4), 375–379.

A quantum Monte Carlo and density functional theory study of the electronic structure of peroxynitrite anion

JOURNAL OF CHEMICAL PHYSICS, 118(11), 4987–4992.

A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules

CHEMICAL PHYSICS LETTERS, 370(3-4), 412–417.

Electronic structure and ground states of transition metals encapsulated in a Si-12 hexagonal prism cage

PHYSICAL REVIEW B, 68(15).

Effects of surface termination on the band gap of ultrabright Si-29 nanoparticles: Experiments and computational models

PHYSICAL REVIEW B, 65(19).

Ground-state reconstruction of the Si(001) surface: symmetric versus buckled dimers

CHEMICAL PHYSICS LETTERS, 362(5-6), 559–566.

Observation of a magic discrete family of ultrabright Si nanoparticles

APPLIED PHYSICS LETTERS, 80(5), 841–843.

Quantum Monte Carlo methods for electronic structure of nanosystems

ISRAEL JOURNAL OF CHEMISTRY, 42(2-3), 261–268.

Effect of surface reconstruction on the structural prototypes of ultrasmall ultrabright Si-29 nanoparticles

APPLIED PHYSICS LETTERS, 78(13), 1918–1920.

Quantum Monte Carlo simulations of solids

[Review of ]. REVIEWS OF MODERN PHYSICS, 73(1), 33–83.