Auxiliary-field quantum Monte Carlo calculations of the molybdenum dimer

Wirawan Purwanto; Shiwei Zhang; Henry Krakauer

doi:10.1063/1.4954245

Auxiliary-field quantum Monte Carlo calculations of the molybdenum dimer

The Journal of Chemical Physics ◽

10.1063/1.4954245 ◽

2016 ◽

Vol 144 (24) ◽

pp. 244306 ◽

Cited By ~ 8

Author(s):

Wirawan Purwanto ◽

Shiwei Zhang ◽

Henry Krakauer

Keyword(s):

Monte Carlo ◽

Quantum Monte Carlo ◽

Auxiliary Field ◽

Monte Carlo Calculations

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Ab initio electronic density in solids by many-body plane-wave auxiliary-field quantum Monte Carlo calculations

Physical Review B ◽

10.1103/physrevb.103.075138 ◽

2021 ◽

Vol 103 (7) ◽

Author(s):

Siyuan Chen ◽

Mario Motta ◽

Fengjie Ma ◽

Shiwei Zhang

Keyword(s):

Monte Carlo ◽

Plane Wave ◽

Ab Initio ◽

Quantum Monte Carlo ◽

Auxiliary Field ◽

Many Body ◽

Electronic Density ◽

Monte Carlo Calculations

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Symmetry in auxiliary-field quantum Monte Carlo calculations

Physical Review B ◽

10.1103/physrevb.88.125132 ◽

2013 ◽

Vol 88 (12) ◽

Cited By ~ 51

Author(s):

Hao Shi ◽

Shiwei Zhang

Keyword(s):

Monte Carlo ◽

Quantum Monte Carlo ◽

Auxiliary Field ◽

Monte Carlo Calculations

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Efficient Ab Initio Auxiliary-Field Quantum Monte Carlo Calculations in Gaussian Bases via Low-Rank Tensor Decomposition

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00996 ◽

2019 ◽

Vol 15 (6) ◽

pp. 3510-3521 ◽

Cited By ~ 10

Author(s):

Mario Motta ◽

James Shee ◽

Shiwei Zhang ◽

Garnet Kin-Lic Chan

Keyword(s):

Monte Carlo ◽

Ab Initio ◽

Quantum Monte Carlo ◽

Tensor Decomposition ◽

Auxiliary Field ◽

Low Rank ◽

Monte Carlo Calculations ◽

Rank Tensor

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Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide

The Journal of Chemical Physics ◽

10.1063/1.5040900 ◽

2018 ◽

Vol 149 (16) ◽

pp. 164102 ◽

Cited By ~ 13

Author(s):

Shuai Zhang ◽

Fionn D. Malone ◽

Miguel A. Morales

Keyword(s):

Monte Carlo ◽

Nickel Oxide ◽

Structural Properties ◽

Quantum Monte Carlo ◽

Auxiliary Field ◽

Monte Carlo Calculations

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Auxiliary-field-based trial wave functions in quantum Monte Carlo calculations

Physical Review B ◽

10.1103/physrevb.94.235144 ◽

2016 ◽

Vol 94 (23) ◽

Cited By ~ 7

Author(s):

Chia-Chen Chang ◽

Brenda M. Rubenstein ◽

Miguel A. Morales

Keyword(s):

Monte Carlo ◽

Quantum Monte Carlo ◽

Wave Functions ◽

Auxiliary Field ◽

Monte Carlo Calculations

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Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials

Physical Review B ◽

10.1103/physrevb.95.165103 ◽

2017 ◽

Vol 95 (16) ◽

Cited By ~ 15

Author(s):

Fengjie Ma ◽

Shiwei Zhang ◽

Henry Krakauer

Keyword(s):

Monte Carlo ◽

Quantum Monte Carlo ◽

Auxiliary Field ◽

Monte Carlo Calculations

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Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis

The Journal of Chemical Physics ◽

10.1063/1.2200885 ◽

2006 ◽

Vol 124 (22) ◽

pp. 224101 ◽

Cited By ~ 62

Author(s):

W. A. Al-Saidi ◽

Shiwei Zhang ◽

Henry Krakauer

Keyword(s):

Monte Carlo ◽

Quantum Monte Carlo ◽

Auxiliary Field ◽

Molecular Systems ◽

Monte Carlo Calculations

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Phaseless auxiliary-field quantum Monte Carlo calculations with plane waves and pseudopotentials: Applications to atoms and molecules

Physical Review B ◽

10.1103/physrevb.75.245123 ◽

2007 ◽

Vol 75 (24) ◽

Cited By ~ 50

Author(s):

Malliga Suewattana ◽

Wirawan Purwanto ◽

Shiwei Zhang ◽

Henry Krakauer ◽

Eric J. Walter

Keyword(s):

Monte Carlo ◽

Quantum Monte Carlo ◽

Plane Waves ◽

Auxiliary Field ◽

Atoms And Molecules ◽

Monte Carlo Calculations

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Hamiltonian symmetries in auxiliary-field quantum Monte Carlo calculations for electronic structure

Physical Review B ◽

10.1103/physrevb.100.045127 ◽

2019 ◽

Vol 100 (4) ◽

Cited By ~ 8

Author(s):

Mario Motta ◽

Shiwei Zhang ◽

Garnet Kin-Lic Chan

Keyword(s):

Monte Carlo ◽

Electronic Structure ◽

Quantum Monte Carlo ◽

Auxiliary Field ◽

Monte Carlo Calculations

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Auxiliary-field quantum Monte Carlo calculations for systems with long-range repulsive interactions

Physical Review Letters ◽

10.1103/physrevlett.71.1148 ◽

1993 ◽

Vol 71 (8) ◽

pp. 1148-1151 ◽

Cited By ~ 27

Author(s):

Pier Luigi Silvestrelli ◽

Stefano Baroni ◽

Roberto Car

Keyword(s):

Monte Carlo ◽

Long Range ◽

Quantum Monte Carlo ◽

Auxiliary Field ◽

Monte Carlo Calculations ◽

Repulsive Interactions

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