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1

QWalk: A quantum Monte Carlo program for electronic structure

Lucas K. Wagner, Michal Bajdich, Lubos Mitas

Journal:

Journal of Computational Physics

Année:

2009

Langue:

english

Fichier:

PDF, 858 KB

english, 2009

2

Applications of quantum Monte Carlo methods in condensed systems

Kolorenč, Jindřich, Mitas, Lubos

Journal:

Reports on Progress in Physics

Année:

2011

Langue:

english

Fichier:

PDF, 606 KB

english, 2011

3

Quantum Monte Carlo for atoms, molecules and solids

William A. Lester Jr., Lubos Mitas, Brian Hammond

Journal:

Chemical Physics Letters

Année:

2009

Langue:

english

Fichier:

PDF, 341 KB

english, 2009

4

Interpolation by regularized spline with tension: I. Theory and implementation

Helena Mitášová, Lubos Mitáš

Journal:

Mathematical Geosciences

Année:

1993

Langue:

english

Fichier:

PDF, 747 KB

english, 1993

5

Distributed soil erosion simulation for effective erosion prevention

Lubos Mitas, Helena Mitasova

Journal:

Water Resources Research

Année:

1998

Langue:

english

Fichier:

PDF, 1.44 MB

english, 1998

6

Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy

Dubecký, Matúš, Jurečka, Petr, Derian, René, Hobza, Pavel, Otyepka, Michal, Mitas, Lubos

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 684 KB

english, 2013

7

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

Guo, Shi, Bajdich, Michal, Mitas, Lubos, Reynolds, Peter J.

Journal:

Molecular Physics

Année:

2013

Langue:

english

Fichier:

PDF, 551 KB

english, 2013

8

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

Kulahlioglu, Adem H., Rasch, Kevin, Hu, Shuming, Mitas, Lubos

Journal:

Chemical Physics Letters

Année:

2014

Langue:

english

Fichier:

PDF, 807 KB

english, 2014

9

20)

Grossman, Jeffrey C., Mitáš, Luboš

Journal:

Physical Review Letters

Année:

1995

Langue:

english

Fichier:

PDF, 285 KB

english, 1995

10

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

Dubecký, Matúš, Derian, René, Jurečka, Petr, Mitas, Lubos, Hobza, Pavel, Otyepka, Michal

Journal:

Physical Chemistry Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 1.56 MB

english, 2014

11

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

Kolorenč, Jindřich, Hu, Shuming, Mitas, Lubos

Journal:

Physical Review B

Année:

2010

Langue:

english

Fichier:

PDF, 247 KB

english, 2010

12

Structure of Fermion Nodes and Nodal Cells

Journal:

Physical Review Letters

Année:

2006

Langue:

english

Fichier:

PDF, 224 KB

english, 2006

13

Noncovalent Interactions by Quantum Monte Carlo

Dubecký, Matúš, Mitas, Lubos, Jurečka, Petr

Journal:

Chemical Reviews

Année:

2016

Langue:

english

Fichier:

PDF, 6.19 MB

english, 2016

14

Electronic structure quantum Monte Carlo

Bajdich, Michal, Mitas, Lubos

Journal:

Acta Physica Slovaca Reviews and Tutorials

Année:

2009

Langue:

english

Fichier:

PDF, 3.78 MB

english, 2009

15

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

Annaberdiyev, Abdulgani, Wang, Guangming, Melton, Cody A., Chandler Bennett, M., Shulenburger, Luke, Mitas, Lubos

Journal:

The Journal of Chemical Physics

Année:

2018

Langue:

english

Fichier:

PDF, 1.10 MB

english, 2018

16

ChemInform Abstract: Quantum Monte Carlo for Atoms, Molecules and Solids

William A. Lester, Lubos Mitas, Brian Hammond

Journal:

Année:

2009

Fichier:

PDF, 15 KB

2009

17

Electronic structure by quantum Monte Carlo: atoms, molecules and solids

Journal:

Computer Physics Communications

Année:

1996

Langue:

english

Fichier:

PDF, 854 KB

english, 1996

18

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

Jindřich Kolorenč, Lubos Mitas

Journal:

Physics Procedia

Année:

2010

Langue:

english

Fichier:

PDF, 300 KB

english, 2010

19

Hartree–Fock versus quantum Monte Carlo study of persistent current in a one-dimensional ring with single scatterer

Pavel Vagner, Martin Moško, Radoslav Németh, Lucas Wagner, Lubos Mitas

Journal:

Physica E: Low-dimensional Systems and Nanostructures

Année:

2006

Langue:

english

Fichier:

PDF, 220 KB

english, 2006

20

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

Lucas Wagner, Lubos Mitas

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 106 KB

english, 2003

21

Electronic structure calculations by quantum Monte Carlo methods

Journal:

Physica B: Condensed Matter

Année:

1997

Langue:

english

Fichier:

PDF, 235 KB

english, 1997

22

Multivariate Interpolation of Precipitation Using Regularized Spline with Tension

Jaroslav Hofierka, Juraj Parajka, Helena Mitasova, Lubos Mitas

Journal:

Transactions in GIS

Année:

2002

Langue:

english

Fichier:

PDF, 234 KB

english, 2002

23

Role of dynamic cartography in simulations of landscape processes based on multivariate fields

Lubos Mitas, William M. Brown, Helena Mitasova

Journal:

Computers & Geosciences

Année:

1997

Langue:

english

Fichier:

PDF, 1.01 MB

english, 1997

24

Quantum Monte Carlo

Journal:

Current Opinion in Solid State & Materials Science

Année:

1997

Langue:

english

Fichier:

PDF, 667 KB

english, 1997

25

hexagonal prism cage

Sen, Prasenjit, Mitas, Lubos

Journal:

Physical Review B

Année:

2003

Langue:

english

Fichier:

PDF, 221 KB

english, 2003

26

Modelling spatially and temporally distributed phenomena: new methods and tools for GRASS GIS

MITASOVA, HELENA, MITAS, LUBOS, BROWN, WILLIAM M., GERDES, DAVID P., KOSINOVSKY, IRINA, BAKER, TERRY

Journal:

Geographical Information Systems

Année:

1995

Langue:

english

Fichier:

PDF, 472 KB

english, 1995

27

Quantum monte carlo methods for electronic structure of nanosystems

Journal:

Israel Journal of Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 862 KB

english, 2002

28

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

Zhu, Minyi, Mitas, Lubos

Journal:

Chemical Physics Letters

Année:

2013

Langue:

english

Fichier:

PDF, 396 KB

english, 2013

29

Quantum Monte Carlo calculation of the Fe atom

Mitáš, Luboš

Journal:

Physical Review A

Année:

1994

Langue:

english

Fichier:

PDF, 191 KB

english, 1994

30

Structure and Stability of Molecular Carbon: Importance of Electron Correlation

Grossman, Jeffrey C., Mitas, Lubos, Raghavachari, Krishnan

Journal:

Physical Review Letters

Année:

1995

Langue:

english

Fichier:

PDF, 283 KB

english, 1995

31

Silicon Clusters of Intermediate Size: Energetics, Dynamics, and Thermal Effects

Mitas, Lubos, Grossman, Jeffrey C., Stich, Ivan, Tobik, Jaroslav

Journal:

Physical Review Letters

Année:

2000

Langue:

english

Fichier:

PDF, 461 KB

english, 2000

32

Quantum Monte Carlo of nitrogen: Atom, dimer, atomic, and molecular solids

Mitáš, Luboš, Martin, Richard M.

Journal:

Physical Review Letters

Année:

1994

Langue:

english

Fichier:

PDF, 273 KB

english, 1994

33

High Accuracy Many-Body Calculational Approaches for Excitations in Molecules

Grossman, Jeffrey C., Rohlfing, Michael, Mitas, Lubos, Louie, Steven G., Cohen, Marvin L.

Journal:

Physical Review Letters

Année:

2001

Langue:

english

Fichier:

PDF, 81 KB

english, 2001

34

Quantum Monte Carlo Calculations of Structural Properties of FeO Under Pressure

Kolorenč, Jindřich, Mitas, Lubos

Journal:

Physical Review Letters

Année:

2008

Langue:

english

Fichier:

PDF, 207 KB

english, 2008

35

Nonlocal pseudopotentials and diffusion Monte Carlo

Mitáš, Luboš, Shirley, Eric L., Ceperley, David M.

Journal:

The Journal of Chemical Physics

Année:

1991

Langue:

english

Fichier:

PDF, 1000 KB

english, 1991

36

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

Li, Xin, Kolorenč, Jindřich, Mitas, Lubos

Journal:

Physical Review A

Année:

2011

Langue:

english

Fichier:

PDF, 1.13 MB

english, 2011

37

Precision benchmark calculations for four particles at unitarity

Bour, Shahin, Li, Xin, Lee, Dean, Meißner, Ulf-G., Mitas, Lubos

Journal:

Physical Review A

Année:

2011

Langue:

english

Fichier:

PDF, 417 KB

english, 2011

38

Carbon Rings: Aromatic versus Dimerized Structures

Torelli, Tommaso, Mitas, Lubos

Journal:

Physical Review Letters

Année:

2000

Langue:

english

Fichier:

PDF, 152 KB

english, 2000

39

Core-valence partitioning and quasiparticle pseudopotentials

Shirley, Eric L., Mitáš, Luboš, Martin, Richard M.

Journal:

Physical Review B

Année:

1991

Langue:

english

Fichier:

PDF, 159 KB

english, 1991

40

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

Bajdich, Michal, Mitas, Lubos, Drobný, Gabriel, Wagner, Lucas K.

Journal:

Physical Review B

Année:

2005

Langue:

english

Fichier:

PDF, 270 KB

english, 2005

41

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

Kolorenč, Jindřich, Mitas, Lubos

Journal:

Physical Review B

Année:

2007

Langue:

english

Fichier:

PDF, 135 KB

english, 2007

42

Structure and Stability of Molecular Carbon: Importance of Electron Correlation

Grossman, Jeffrey C., Mitas, Lubos, Raghavachari, Krishnan

Journal:

Physical Review Letters

Année:

1996

Fichier:

PDF, 30 KB

1996

43

( n ≤50) clusters

Grossman, Jeffrey C., Mitáš, Luboš

Journal:

Physical Review B

Année:

1995

Langue:

english

Fichier:

PDF, 262 KB

english, 1995

44

High Accuracy Molecular Heats of Formation and Reaction Barriers: Essential Role of Electron Correlation

Grossman, Jeffrey C., Mitas, Lubos

Journal:

Physical Review Letters

Année:

1997

Langue:

english

Fichier:

PDF, 172 KB

english, 1997

45

Efficient Quantum Monte Carlo Energies for Molecular Dynamics Simulations

Grossman, Jeffrey C., Mitas, Lubos

Journal:

Physical Review Letters

Année:

2005

Langue:

english

Fichier:

PDF, 127 KB

english, 2005

46

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

Rasch, Kevin M., Hu, Shuming, Mitas, Lubos

Journal:

The Journal of Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 786 KB

english, 2014

47

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

Ambrosetti, Alberto, Silvestrelli, Pier Luigi, Pederiva, Francesco, Mitas, Lubos, Toigo, Flavio

Journal:

Physical Review A

Année:

2015

Langue:

english

Fichier:

PDF, 527 KB

english, 2015

48

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

Wagner, Lucas K., Mitas, Lubos

Journal:

The Journal of Chemical Physics

Année:

2007

Langue:

english

Fichier:

PDF, 480 KB

english, 2007

49

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

Kino, Hiori, Wagner, Lucas K., Mitas, Lubos

Journal:

Journal of Computational and Theoretical Nanoscience

Année:

2009

Langue:

english

Fichier:

PDF, 3.10 MB

english, 2009

50

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

Niu, Qingpeng, Dinan, James, Tirukkovalur, Sravya, Benali, Anouar, Kim, Jeongnim, Mitas, Lubos, Wagner, Lucas, Sadayappan, P.

Journal:

Concurrency and Computation: Practice and Experience

Année:

2016

Langue:

english

Fichier:

PDF, 2.33 MB

english, 2016