An auxiliary-Field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions

Lee, Joonho; Malone, Fionn D.; Morales, Miguel A.

doi:10.1063/1.5109572

Title: An auxiliary-Field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions

Journal Article · Wed Aug 14 00:00:00 EDT 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5109572· OSTI ID:1560434

^[1]; Malone, Fionn D. ^[2]; Morales, Miguel A. ^[2]

Univ. of California, Berkeley, CA (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC05-00OR22725; AC52-07NA27344

OSTI ID:: 1560434

Alternate ID(s):: OSTI ID: 1557341; OSTI ID: 1570416

Report Number(s):: LLNL-JRNL-772239; TRN: US2000482

Journal Information:: Journal of Chemical Physics, Vol. 151, Issue 6; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 14 works

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A Full Configuration Interaction Perspective on the Homogeneous Electron Gas Shepherd, James J.; Booth, George; Grüneis, Andreas arXiv https://doi.org/10.48550/arxiv.1109.2635	text	January 2011
Investigation of the Full Configuration Interaction Quantum Monte Carlo Method Using Homogeneous Electron Gas Models Shepherd, James J.; Booth, George H.; Alavi, Ali arXiv https://doi.org/10.48550/arxiv.1201.4691	text	January 2012
Frozen-orbital and downfolding calculations with auxiliary-field quantum Monte Carlo Purwanto, Wirawan; Zhang, Shiwei; Krakauer, Henry arXiv https://doi.org/10.48550/arxiv.1308.1393	text	January 2013
Multi-component symmetry-projected approach for molecular ground state correlations Jiménez-Hoyos, Carlos A.; Rodríguez-Guzmán, R.; Scuseria, Gustavo E. arXiv https://doi.org/10.48550/arxiv.1309.4469	text	January 2013
Imaginary Time Correlations and the phaseless Auxiliary Field Quantum Monte Carlo Motta, M.; Galli, D. E.; Moroni, S. arXiv https://doi.org/10.48550/arxiv.1311.1071	text	January 2013
Compression of the electron repulsion integral tensor in tensor hypercontraction format with cubic scaling cost Lu, Jianfeng; Ying, Lexing arXiv https://doi.org/10.48550/arxiv.1410.7757	preprint	January 2014
Developments in Stochastic Coupled Cluster Theory: The initiator approximation and application to the Uniform Electron Gas Spencer, James S.; Thom, Alex J. W. arXiv https://doi.org/10.48550/arxiv.1511.05752	text	January 2015
Accurate exchange-correlation energies for the warm dense electron gas Malone, Fionn D.; Blunt, N. S.; Brown, Ethan W. arXiv https://doi.org/10.48550/arxiv.1602.05104	text	January 2016
Benchmark study of the two-dimensional Hubbard model with auxiliary-field quantum Monte Carlo method Qin, Mingpu; Shi, Hao; Zhang, Shiwei arXiv https://doi.org/10.48550/arxiv.1605.09421	text	January 2016
Computation of dynamical correlation functions for many fermion systems with auxiliary-field quantum Monte Carlo Vitali, Ettore; Shi, Hao; Qin, Mingpu arXiv https://doi.org/10.48550/arxiv.1606.04785	text	January 2016
Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials Ma, Fengjie; Zhang, Shiwei; Krakauer, Henry arXiv https://doi.org/10.48550/arxiv.1610.06267	text	January 2016
\emph{Ab initio} Quantum Monte Carlo simulation of the warm dense electron gas Dornheim, Tobias; Groth, Simon; Malone, Fionn arXiv https://doi.org/10.48550/arxiv.1611.02658	text	January 2016
A study of the dense Uniform Electron Gas with high orders of Coupled Cluster Neufeld, Verena A.; Thom, Alex J. W. arXiv https://doi.org/10.48550/arxiv.1706.09923	text	January 2017
Combining the Transcorrelated method with Full Configuration Interaction Quantum Monte Carlo: application to the homogeneous electron gas Luo, Hongjun; Alavi, Ali arXiv https://doi.org/10.48550/arxiv.1712.07524	preprint	January 2017
The Uniform Electron Gas at Warm Dense Matter Conditions Dornheim, Tobias; Groth, Simon; Bonitz, Michael arXiv https://doi.org/10.48550/arxiv.1801.05783	text	January 2018
Non-Orthogonal Multi-Slater Determinant Expansions in Auxiliary Field Quantum Monte Carlo Borda, Edgar Josué Landinez; Gomez, John A.; Morales, Miguel A. arXiv https://doi.org/10.48550/arxiv.1801.10307	preprint	January 2018
Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units Shee, James; Arthur, Evan J.; Zhang, Shiwei arXiv https://doi.org/10.48550/arxiv.1804.03310	text	January 2018
Open-Shell Coupled-Cluster Valence-Bond Theory Augmented with an Independent Amplitude Approximation for Three-Pair Correlations: Application to a Model Oxygen-Evolving Complex and Single Molecular Magnet Lee, Joonho; Small, David W.; Head-Gordon, Martin arXiv https://doi.org/10.48550/arxiv.1808.06743	text	January 2018
Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods Hao, Hongxia; Shee, James; Upadhyay, Shiv arXiv https://doi.org/10.48550/arxiv.1809.09771	text	January 2018
Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting Malone, Fionn D.; Zhang, Shuai; Morales, Miguel A. arXiv https://doi.org/10.48550/arxiv.1810.00284	text	January 2018
Distinguishing Artificial and Essential Symmetry Breaking in a Single Determinant: Approach and Application to the C$_{60}$, C$_{36}$, and C$_{20}$ Fullerenes Lee, Joonho; Head-Gordon, Martin arXiv https://doi.org/10.48550/arxiv.1812.05266	text	January 2018
Two Single-Reference Approaches to Singlet Biradicaloid Problems: Complex, Restricted Orbitals and Approximate Spin-Projection Combined With Regularized Orbital-Optimized Møller-Plesset Perturbation Theory Lee, Joonho; Head-Gordon, Martin arXiv https://doi.org/10.48550/arxiv.1903.11225	text	January 2019
Quantum Monte Carlo method using phase-free random walks with Slater determinants Zhang, Shiwei; Krakauer, Henry arXiv https://doi.org/10.48550/arxiv.cond-mat/0208340	text	January 2002
Phaseless auxiliary-field quantum Monte Carlo calculations with planewaves and pseudopotentials--applications to atoms and molecules Suewattana, Malliga; Purwanto, Wirawan; Zhang, Shiwei arXiv https://doi.org/10.48550/arxiv.cond-mat/0702085	text	January 2007
A Constrained Path Monte Carlo Method for Fermion Ground States Zhang, Shiwei; Carlson, J.; Gubernatis, J. E. arXiv https://doi.org/10.48550/arxiv.cond-mat/9607062	text	January 1996
Effects of Backflow Correlation in the Three-Dimensional Electron Gas: Quantum Monte Carlo Study Kwon, Yongkyung; Ceperley, D. M.; Martin, Richard M. arXiv https://doi.org/10.48550/arxiv.cond-mat/9803092	text	January 1998
Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis Al-Saidi, W. A.; Zhang, Shiwei; Krakauer, Henry arXiv https://doi.org/10.48550/arxiv.physics/0603055	text	January 2006

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A non-orthogonal variational quantum eigensolver Huggins, William J.; Lee, Joonho; Baek, Unpil New Journal of Physics, Vol. 22, Issue 7 https://doi.org/10.1088/1367-2630/ab867b	journal	July 2020

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