Ab-initio molecular deformation barriers using auxiliary-field quantum Monte Carlo with application to the inversion barrier of water

Chemical Physics Letters ◽

10.1016/s0009-2614(00)00578-9 ◽

2000 ◽

Vol 324 (1-3) ◽

pp. 101-107 ◽

Author(s):

Roi Baer

Keyword(s):

Monte Carlo ◽

Ab Initio ◽

Quantum Monte Carlo ◽

Auxiliary Field ◽

Inversion Barrier ◽

Molecular Deformation

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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 ◽

Ab Initio ◽

Quantum Monte Carlo ◽

Auxiliary Field ◽

Many Body ◽

Electronic Density ◽

Monte Carlo 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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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 ◽

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 ◽

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Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method

Wiley Interdisciplinary Reviews Computational Molecular Science ◽

10.1002/wcms.1364 ◽

2018 ◽

Vol 8 (5) ◽

pp. e1364 ◽

Author(s):

Mario Motta ◽

Shiwei Zhang

Keyword(s):

Monte Carlo ◽

Monte Carlo Method ◽

Ab Initio ◽

Quantum Monte Carlo ◽

Auxiliary Field ◽

Molecular Systems ◽

Quantum Monte Carlo Method ◽

Ab Initio Computations

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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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Bandgaps in free‐standing monolayer TiO 2 : Ab initio diffusion quantum Monte Carlo study

International Journal of Quantum Chemistry ◽

10.1002/qua.26643 ◽

2021 ◽

Author(s):

Xia Huang ◽

Hong Zhang ◽

Xin‐Lu Cheng

Keyword(s):

Monte Carlo ◽

Ab Initio ◽

Quantum Monte Carlo ◽

Monte Carlo Study ◽

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Spectral Functions from Auxiliary-Field Quantum Monte Carlo without Analytic Continuation: The Extended Koopmans’ Theorem Approach

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00100 ◽

2021 ◽

Author(s):

Joonho Lee ◽

Fionn D. Malone ◽

Miguel A. Morales ◽

David R. Reichman

Keyword(s):

Monte Carlo ◽

Analytic Continuation ◽

Quantum Monte Carlo ◽

Auxiliary Field ◽

Spectral Functions ◽

Koopmans Theorem

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Taming the Sign Problem in Auxiliary-Field Quantum Monte Carlo Using Accurate Wave Functions

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00371 ◽

2021 ◽

Author(s):

Ankit Mahajan ◽

Sandeep Sharma

Keyword(s):

Monte Carlo ◽

Quantum Monte Carlo ◽

Wave Functions ◽

Auxiliary Field ◽

Sign Problem ◽

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Benchmark study of an auxiliary-field quantum Monte Carlo technique for the Hubbard model with shifted-discrete Hubbard-Stratonovich transformations

Physical Review B ◽

10.1103/physrevb.99.144407 ◽

2019 ◽

Vol 99 (14) ◽

Author(s):

Kazuhiro Seki ◽

Sandro Sorella

Keyword(s):

Monte Carlo ◽

Hubbard Model ◽

Quantum Monte Carlo ◽

Monte Carlo Technique ◽

Auxiliary Field ◽

Benchmark Study

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Quantum Monte Carlo and high-level ab initio molecular orbital investigation of dissociation channels of the positronic alkali-metal hydrides, [XH;e+] (X = Li, Na, and K)

The European Physical Journal D ◽

10.1140/epjd/e2014-40734-2 ◽

2014 ◽

Vol 68 (3) ◽

Author(s):

Yurika Yamada ◽

Yukiumi Kita ◽

Masanori Tachikawa ◽

Mike D. Towler ◽

Richard J. Needs

Keyword(s):

Monte Carlo ◽

Alkali Metal ◽

Ab Initio ◽

Molecular Orbital ◽

Quantum Monte Carlo ◽

Metal Hydrides ◽

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