Self-healing diffusion quantum Monte Carlo algorithms: Direct reduction of the fermion sign error in electronic structure calculations

Physical Review B ◽

10.1103/physrevb.79.195117 ◽

2009 ◽

Vol 79 (19) ◽

Author(s):

F. A. Reboredo ◽

R. Q. Hood ◽

P. R. C. Kent

Keyword(s):

Monte Carlo ◽

Electronic Structure ◽

Quantum Monte Carlo ◽

Direct Reduction ◽

Electronic Structure Calculations ◽

Self Healing ◽

Monte Carlo Algorithms ◽

Structure Calculations

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Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo

Handbook of Materials Modeling ◽

10.1007/978-3-319-44677-6_47 ◽

2020 ◽

pp. 123-149

Author(s):

Shiwei Zhang

Keyword(s):

Monte Carlo ◽

Electronic Structure ◽

Ab Initio ◽

Quantum Monte Carlo ◽

Electronic Structure Calculations ◽

Auxiliary Field ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo

The Journal of Chemical Physics ◽

10.1063/1.3457364 ◽

2010 ◽

Vol 133 (4) ◽

pp. 044111 ◽

Author(s):

Thomas Bouabça ◽

Benoît Braïda ◽

Michel Caffarel

Keyword(s):

Monte Carlo ◽

Electronic Structure ◽

Quantum Monte Carlo ◽

Electronic Structure Calculations ◽

Structure Calculations

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Quantum Monte Carlo impurity solver for cluster dynamical mean-field theory and electronic structure calculations with adjustable cluster base

Physical Review B ◽

10.1103/physrevb.75.155113 ◽

2007 ◽

Vol 75 (15) ◽

Author(s):

Kristjan Haule

Keyword(s):

Field Theory ◽

Monte Carlo ◽

Electronic Structure ◽

Quantum Monte Carlo ◽

Mean Field Theory ◽

Electronic Structure Calculations ◽

Dynamical Mean Field Theory ◽

Structure Calculations

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Large-Scale Quantum Monte Carlo Electronic Structure Calculations on the EGEE Grid

Remote Instrumentation for eScience and Related Aspects ◽

10.1007/978-1-4614-0508-5_13 ◽

2011 ◽

pp. 195-207 ◽

Author(s):

Antonio Monari ◽

Anthony Scemama ◽

Michel Caffarel

Keyword(s):

Monte Carlo ◽

Electronic Structure ◽

Quantum Monte Carlo ◽

Large Scale ◽

Electronic Structure Calculations ◽

Structure Calculations

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Electronic structure calculations by quantum Monte Carlo methods

Physica B Condensed Matter ◽

10.1016/s0921-4526(97)00193-2 ◽

1997 ◽

Vol 237-238 ◽

pp. 318-320 ◽

Author(s):

Lubos Mitas

Keyword(s):

Monte Carlo ◽

Electronic Structure ◽

Monte Carlo Methods ◽

Quantum Monte Carlo ◽

Electronic Structure Calculations ◽

Quantum Monte Carlo Methods ◽

Structure Calculations

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Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo

Handbook of Materials Modeling ◽

10.1007/978-3-319-42913-7_47-1 ◽

2018 ◽

pp. 1-27 ◽

Author(s):

Shiwei Zhang

Keyword(s):

Monte Carlo ◽

Electronic Structure ◽

Ab Initio ◽

Quantum Monte Carlo ◽

Electronic Structure Calculations ◽

Auxiliary Field ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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The diffusion of lithium through graphite: a Monte Carlo simulation based on electronic structure calculations

Chemical Physics ◽

10.1016/0301-0104(92)87113-n ◽

1992 ◽

Vol 163 (3) ◽

pp. 331-337 ◽

Author(s):

Werner Lehnert ◽

Wolfgang Schmickler ◽

Ajit Bannerjee

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Electronic Structure ◽

Electronic Structure Calculations ◽

Simulation Based ◽

Structure Calculations

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Temperature-dependent Heisenberg exchange coupling constants from linking electronic-structure calculations and Monte Carlo simulations

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2011.08.053 ◽

2012 ◽

Vol 324 (4) ◽

pp. 610-615 ◽

Author(s):

D. Böttcher ◽

A. Ernst ◽

J. Henk

Keyword(s):

Monte Carlo ◽

Electronic Structure ◽

Monte Carlo Simulations ◽

Exchange Coupling ◽

Electronic Structure Calculations ◽

Coupling Constants ◽

Temperature Dependent ◽

Heisenberg Exchange ◽

Structure Calculations

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QUANTUM MONTE CARLO ALGORITHMS FOR DIAGRAMMATIC VIBRATIONAL STRUCTURE CALCULATIONS

Proceedings of the 70th International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2015.rg04 ◽

2015 ◽

Author(s):

Matthew Hermes ◽

So Hirata

Keyword(s):

Monte Carlo ◽

Quantum Monte Carlo ◽

Vibrational Structure ◽

Monte Carlo Algorithms ◽

Structure Calculations ◽

Vibrational Structure Calculations

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Shifted-contour auxiliary-field Monte Carlo: circumventing the sign difficulty for electronic-structure calculations

Chemical Physics Letters ◽

10.1016/s0009-2614(97)00370-9 ◽

1997 ◽

Vol 270 (3-4) ◽

pp. 382-386 ◽

Author(s):

Naomi Rom ◽

D.M. Charutz ◽

Daniel Neuhauser

Keyword(s):

Monte Carlo ◽

Electronic Structure ◽

Electronic Structure Calculations ◽

Auxiliary Field ◽

Structure Calculations

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