Lubos Mitas

Physics

Works (58)

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).

By: T. Frank, R. Derian, K. Tokar, L. Mitas, J. Fabian & I. Stich

Source: NC State University Libraries
Added: February 11, 2019

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.

By: C. Melton, M. Bennett & L. Mitas

Source: Web Of Science
Added: July 15, 2019

2019 | journal article

The 2019 materials by design roadmap

JOURNAL OF PHYSICS D-APPLIED PHYSICS, 52(1).

By: K. Alberi, M. Nardelli, A. Zakutayev, L. Mitas, S. Curtarolo, A. Jain, M. Fornari, N. Marzari ...

Source: NC State University Libraries
Added: November 12, 2018

2019 | journal article

Toward Accurate Hydrogen Bonds by Scalable Quantum Monte Carlo

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

By: M. Dubecky, P. Jurecka, L. Mitas, M. Ditte & R. Fanta

Source: Web Of Science
Added: July 1, 2019

2018 | journal article

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

JOURNAL OF CHEMICAL PHYSICS, 149(10).

By: M. Bennett, G. Wang, A. Annaberdiyev, C. Melton, L. Shulenburger & L. Mitas

Source: NC State University Libraries
Added: October 16, 2018

2018 | journal article

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

JOURNAL OF CHEMICAL PHYSICS, 149(13).

By: A. Annaberdiyev, G. Wang, C. Melton, M. Bennett, L. Shulenburger & L. Mitas

Source: NC State University Libraries
Added: October 19, 2018

2017 | journal article

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

Physical Review E, 96(4).

By: C. Melton & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2017 | journal article

A new generation of effective core potentials for correlated calculations

Journal of Chemical Physics, 147(22).

By: M. Bennett, C. Melton, A. Annaberdiyev, G. Wang, L. Shulenburger & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2017 | journal article

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

Chemical Physics Letters, 667, 74–78.

By: M. Bennett, A. Kulahlioglu & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2016 | journal article

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

Journal of Chemical Physics, 144(6).

By: K. Tokar, R. Derian, L. Mitas & I. Stich

Source: NC State University Libraries
Added: August 6, 2018

2016 | conference paper

Fixed-node and fixed-phase approximations and their relationship to variable spins in quantum monte carlo

In Recent progress in quantum monte carlo (Vol. 1234, pp. 1–13).

By: C. Melton & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

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.

By: Q. Niu, J. Dinan, S. Tirukkovalur, A. Benali, J. Kim, L. Mitas, L. Wagner, P. Sadayappan

Source: NC State University Libraries
Added: August 6, 2018

2016 | review

Noncovalent interactions by quantum Monte Carlo

Chemical Reviews.

By: M. Dubecky, L. Mitas & P. Jurecka

Source: NC State University Libraries
Added: August 6, 2018

2016 | journal article

Quantum Monte Carlo with variable spins

Journal of Chemical Physics, 144(24).

By: C. Melton, M. Bennett & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2016 | journal article

Spin-orbit interactions in electronic structure quantum Monte Carlo methods

Physical Review A, 93(4).

By: C. Melton, M. Zhu, S. Guo, A. Ambrosetti, F. Pederiva & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2015 | journal article

Fixed-node diffusion Monte Carlo method for lithium systems

Physical Review. B, Condensed Matter and Materials Physics, 92(4).

By: K. Rasch & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2015 | journal article

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

Physical Review. A, 91(5).

By: A. Ambrosetti, P. Silvestrelli, F. Pederiva, L. Mitas & F. Toigo

Source: NC State University Libraries
Added: August 6, 2018

2014 | journal article

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

Journal of Chemical Physics, 140(4).

By: K. Rasch, S. Hu & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2014 | journal article

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

Chemical Physics Letters, 591, 170–174.

By: A. Kulahlioglu, K. Rasch, S. Hu & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2014 | journal article

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

Physical Chemistry Chemical Physics, 16(38), 20915–20923.

By: M. Dubecky, R. Derian, P. Jurecka, L. Mitas, P. Hobza & M. Otyepka

Source: NC State University Libraries
Added: August 6, 2018

2014 | journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 90(11).

By: L. Horvathova, R. Derian, L. Mitas & I. Stich

Source: NC State University Libraries
Added: August 6, 2018

2013 | journal article

Quantum Monte Carlo methods describe noncovalent interactions with subchemical accuracy

Journal of Chemical Theory and Computation, 9(10), 4287–4292.

By: M. Dubecky, P. Jurecka, R. Derian, P. Hobza, M. Otyepka & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2013 | 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.

By: L. Horvathova, M. Dubecky, L. Mitas & I. Stich

Source: NC State University Libraries
Added: August 6, 2018

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.

By: M. Zhu & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2013 | journal article

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

Molecular Physics, 111(12-13), 1744–1752.

By: S. Guo, M. Bajdich, L. Mitas & P. Reynolds

Source: NC State University Libraries
Added: August 6, 2018

2012 | conference paper

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

In Advances in quantum monte carlo (Vol. 1094, pp. 77–87).

By: S. Hu, K. Rasch & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2012 | journal article

Spin multiplicity and symmetry breaking in vanadium-benzene complexes

Physical Review Letters, 109(5).

By: L. Horvathova, M. Dubecky, L. Mitas & I. Stich

Source: NC State University Libraries
Added: August 6, 2018

2012 | journal article

Variational Monte Carlo for spin-orbit interacting systems

Physical Review. B, Condensed Matter and Materials Physics, 85(4).

By: A. Ambrosetti, P. Silvestrelli, F. Toigo, L. Mitas & F. Pederiva

Source: NC State University Libraries
Added: August 6, 2018

2011 | review

Applications of quantum Monte Carlo methods in condensed systems

Reports on Progress in Physics.

By: J. Kolorenc & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

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).

By: X. Li, J. Kolorenc & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2011 | journal article

Precision benchmark calculations for four particles at unitarity

Physical Review. A, 83(6).

By: S. Bour, X. Li, D. Lee, U. Meissner & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2010 | conference paper

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

In Proceedings of the 22th workshop on computer simulation studies in condensed matter physics (csp 2009) (Vol. 3, pp. 1437–1441).

By: J. Kolorenc & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2010 | journal article

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

Journal of Chemical Physics, 133(24).

By: M. Dubecky, R. Derian, L. Mitas & I. Stich

Source: NC State University Libraries
Added: August 6, 2018

2010 | review

Quantum Monte Carlo studies of transition metal oxides

Theoretical and computational methods in mineral physics: geophysical applications.

By: L. Mitas & J. Kolorenc

Source: NC State University Libraries
Added: August 6, 2018

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, Condensed Matter and Materials Physics, 82(11).

By: J. Kolorenc, S. Hu & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2009 | review

Electronic structure quantum Monte Carlo

Acta Physica Slovaca.

By: M. Bajdich & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2009 | journal article

QWalk: A quantum Monte Carlo program for electronic structure

Journal of Computational Physics, 228(9), 3390–3404.

By: L. Wagner, M. Bajdich & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2009 | journal article

Quantum Monte Carlo for atoms, molecules and solids

Chemical Physics Letters, 478(1-3), 1–10.

By: W. Lester, L. Mitas & B. Hammond

Source: NC State University Libraries
Added: August 6, 2018

2009 | journal article

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

Journal of Computational and Theoretical Nanoscience, 6(12), 2583–2588.

By: H. Kino, L. Wagner & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2008 | journal article

Persistent current of correlated electrons in mesoscopic ring with impurity

Physica. E, Low-Dimensional Systems & Nanostructures, 40(5), 1507–1509.

By: R. Krcmar, A. Gendiar, M. Mosko, R. Nemeth, P. Vagner & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2008 | journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 77(11).

By: M. Bajdich, L. Mitas, L. Wagner & K. Schmidt

Source: NC State University Libraries
Added: August 6, 2018

2007 | journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 75(23).

By: J. Kolorenc & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2007 | journal article

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

Journal of Chemical Physics, 126(3), 034105.

By: L. Wagner & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2006 | journal article

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

Physical Review Letters, 96(13).

By: M. Bajdich, L. Mitas, G. Drobny, L. Wagner & K. Schmidt

Source: NC State University Libraries
Added: August 6, 2018

2006 | journal article

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

IEEE Computer Graphics and Applications, 26(4), 55–63.

By: H. Mitasova, L. Mitas, C. Ratti, H. Ishii, J. Alonso & R. Harmon

Source: NC State University Libraries
Added: August 6, 2018

2006 | journal article

Structure of fermion nodes and nodal cells

Physical Review Letters, 96(24).

By: L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2019 | journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 72(7).

By: M. Bajdich, L. Mitas, G. Drobny & L. Wagner

Source: NC State University Libraries
Added: August 6, 2018

2005 | journal article

Efficient quantum monte carlo energies for molecular dynamics simulations

Physical Review Letters, 94(5).

By: J. Grossman & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2019 | 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.

By: H. Mitasova, L. Mitas & R. Harmon

Source: NC State University Libraries
Added: August 6, 2018

2003 | journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 68(15).

By: P. Sen & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

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.

By: J. Harkless, J. Rodriguez, L. Mitas & W. Lester

Source: NC State University Libraries
Added: August 6, 2018

2003 | journal article

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

Chemical Physics Letters, 370(3-4), 412–417.

By: L. Wagner & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2002 | journal article

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

Physical Review. B, Condensed Matter and Materials Physics, 65(19), 193406–1.

By: G. Belomoin, E. Rogozhina, J. Therrien, P. Braun, L. Abuhassan, M. Nayfeh, L. Wagner, L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2002 | journal article

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

Chemical Physics Letters, 362(5-6), 559–566.

By: P. Bokes, I. Stich & L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2002 | journal article

Observation of a magic discrete family of ultrabright Si nanoparticles

Applied Physics Letters, 80(5), 841–843.

By: G. Belomoin, J. Therrien, A. Smith, S. Rao, R. Twesten, S. Chaieb, M. Nayfeh, L. Wagner, L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2002 | journal article

Quantum Monte Carlo methods for electronic structure of nanosystems

Israel Journal of Chemistry, 42(2-3), 261–268.

By: L. Mitas

Source: NC State University Libraries
Added: August 6, 2018

2001 | journal article

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

Applied Physics Letters, 78(13), 1918–1920.

By: L. Mitas, J. Therrien, R. Twesten, G. Belomoin & M. Nayfeh

Source: NC State University Libraries
Added: August 6, 2018

2001 | journal article

Quantum Monte Carlo simulations of solids

Reviews of Modern Physics, 73(1), 33–83.

By: W. Foulkes, L. Mitas, R. Needs & G. Rajagopal

Source: NC State University Libraries
Added: August 6, 2018