The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene

Lee, Joonho; Malone, Fionn D.; Reichman, David R.

doi:10.1063/5.0024835

Title: The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene

Authors:

^[1]; Malone, Fionn D. ^[2];

^[1]

Columbia Univ., New York, NY (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Publication Date:: Tue Sep 22 00:00:00 EDT 2020

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)

OSTI Identifier:: 1709102

Alternate Identifier(s):: OSTI ID: 1664533; OSTI ID: 1738908

Report Number(s):: LLNL-JRNL-813700
Journal ID: ISSN 0021-9606; TRN: US2204884

Grant/Contract Number:: AC05-00OR22725; AC52-07NA27344; CHE-1954791

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 153; Journal Issue: 12; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; complete-active space self-consistent field; correlation energy; correlation-consistent basis sets; graphics processing units; auxiliary field; Monte Carlo methods

Citation Formats


                    Lee, Joonho, Malone, Fionn D., and Reichman, David R. The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene.  United States: N. p., 2020. 
Web.  doi:10.1063/5.0024835.

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                    Lee, Joonho, Malone, Fionn D., & Reichman, David R. The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene.  United States.  https://doi.org/10.1063/5.0024835

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                    Lee, Joonho, Malone, Fionn D., and Reichman, David R. Tue .  
"The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene".  United States.  https://doi.org/10.1063/5.0024835.  https://www.osti.gov/servlets/purl/1709102.

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@article{osti_1709102,

  title        = {The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene},

  author       = {Lee, Joonho and Malone, Fionn D. and Reichman, David R.},

  abstractNote = {},

  doi          = {10.1063/5.0024835},

  journal      = {Journal of Chemical Physics},

  number       = 12,

  volume       = 153,

  place        = {United States},

  year         = {Tue Sep 22 00:00:00 EDT 2020},

  month        = {Tue Sep 22 00:00:00 EDT 2020}

}

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Works referenced in this record:

Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units
journal, June 2018

Shee, James; Arthur, Evan J.; Zhang, Shiwei
Journal of Chemical Theory and Computation, Vol. 14, Issue 8
DOI: 10.1021/acs.jctc.8b00342

Singlet–Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte Carlo
journal, August 2019

Shee, James; Arthur, Evan J.; Zhang, Shiwei
Journal of Chemical Theory and Computation, Vol. 15, Issue 9
DOI: 10.1021/acs.jctc.9b00534

Ground-State Properties of the Hydrogen Chain: Dimerization, Insulator-to-Metal Transition, and Magnetic Phases
journal, September 2020

Motta, Mario; Genovese, Claudio; Ma, Fengjie
Physical Review X, Vol. 10, Issue 3
DOI: 10.1103/PhysRevX.10.031058

Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo
journal, May 2018

Motta, Mario; Zhang, Shiwei
The Journal of Chemical Physics, Vol. 148, Issue 18
DOI: 10.1063/1.5029508

P y SCF: the Python-based simulations of chemistry framework : The PySCF program
journal, September 2017

Sun, Qiming; Berkelbach, Timothy C.; Blunt, Nick S.
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1
DOI: 10.1002/wcms.1340

Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods
journal, October 2018

Hao, Hongxia; Shee, James; Upadhyay, Shiv
The Journal of Physical Chemistry Letters, Vol. 9, Issue 21
DOI: 10.1021/acs.jpclett.8b02733

Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting
journal, November 2018

Malone, Fionn D.; Zhang, Shuai; Morales, Miguel A.
Journal of Chemical Theory and Computation, Vol. 15, Issue 1
DOI: 10.1021/acs.jctc.8b00944

Ab Initio Finite Temperature Auxiliary Field Quantum Monte Carlo
journal, August 2018

Liu, Yuan; Cho, Minsik; Rubenstein, Brenda
Journal of Chemical Theory and Computation, Vol. 14, Issue 9
DOI: 10.1021/acs.jctc.8b00569

Eliminating spin contamination in auxiliary-field quantum Monte Carlo: Realistic potential energy curve of F2
journal, March 2008

Purwanto, Wirawan; Al-Saidi, W. A.; Krakauer, Henry
The Journal of Chemical Physics, Vol. 128, Issue 11
DOI: 10.1063/1.2838983

Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide
journal, October 2018

Zhang, Shuai; Malone, Fionn D.; Morales, Miguel A.
The Journal of Chemical Physics, Vol. 149, Issue 16
DOI: 10.1063/1.5040900

Absence of Superconductivity in the Pure Two-Dimensional Hubbard Model
journal, July 2020

Qin, Mingpu; Chung, Chia-Min; Shi, Hao
Physical Review X, Vol. 10, Issue 3
DOI: 10.1103/physrevx.10.031016

Auxiliary-field quantum Monte Carlo study of TiO and MnO molecules
journal, February 2006

Al-Saidi, W. A.; Krakauer, Henry; Zhang, Shiwei
Physical Review B, Vol. 73, Issue 7
DOI: 10.1103/physrevb.73.075103

Computation of Ground-State Properties in Molecular Systems: Back-Propagation with Auxiliary-Field Quantum Monte Carlo
journal, October 2017

Motta, Mario; Zhang, Shiwei
Journal of Chemical Theory and Computation, Vol. 13, Issue 11
DOI: 10.1021/acs.jctc.7b00730

Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians
journal, February 2020

Williams, Kiel T.; Yao, Yuan; Li, Jia
Physical Review X, Vol. 10, Issue 1
DOI: 10.1103/physrevx.10.011041

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, August 2019

Lee, Joonho; Malone, Fionn D.; Morales, Miguel A.
The Journal of Chemical Physics, Vol. 151, Issue 6
DOI: 10.1063/1.5109572

Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method
journal, May 2018

Motta, Mario; Zhang, Shiwei
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 5
DOI: 10.1002/wcms.1364

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

Dunning, Thom H.
The Journal of Chemical Physics, Vol. 90, Issue 2
DOI: 10.1063/1.456153

Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C ₃₆ Fullerene and an Iron Porphyrin Model Complex
journal, April 2020

Lee, Joonho; Malone, Fionn D.; Morales, Miguel A.
Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.0c00055

An auxiliary-field quantum Monte Carlo study of the chromium dimer
journal, February 2015

Purwanto, Wirawan; Zhang, Shiwei; Krakauer, Henry
The Journal of Chemical Physics, Vol. 142, Issue 6
DOI: 10.1063/1.4906829

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
journal, May 2020

Kent, P. R. C.; Annaberdiyev, Abdulgani; Benali, Anouar
The Journal of Chemical Physics, Vol. 152, Issue 17
DOI: 10.1063/5.0004860

Non-orthogonal multi-Slater determinant expansions in auxiliary field quantum Monte Carlo
journal, February 2019

Landinez Borda, Edgar Josué; Gomez, John; Morales, Miguel A.
The Journal of Chemical Physics, Vol. 150, Issue 7
DOI: 10.1063/1.5049143

Efficient Ab Initio Auxiliary-Field Quantum Monte Carlo Calculations in Gaussian Bases via Low-Rank Tensor Decomposition
journal, April 2019

Motta, Mario; Shee, James; Zhang, Shiwei
Journal of Chemical Theory and Computation, Vol. 15, Issue 6
DOI: 10.1021/acs.jctc.8b00996

`QMCPACK` : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
journal, April 2018

Kim, Jeongnim; Baczewski, Andrew D.; Beaudet, Todd D.
Journal of Physics: Condensed Matter, Vol. 30, Issue 19
DOI: 10.1088/1361-648X/aab9c3

Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Units
journal, May 2020

Malone, Fionn D.; Zhang, Shuai; Morales, Miguel A.
Journal of Chemical Theory and Computation, Vol. 16, Issue 7
DOI: 10.1021/acs.jctc.0c00262

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014

Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny
Molecular Physics, Vol. 113, Issue 2
DOI: 10.1080/00268976.2014.952696

Stochastic resolution-of-the-identity auxiliary-field quantum Monte Carlo: Scaling reduction without overhead
journal, July 2020

Lee, Joonho; Reichman, David R.
The Journal of Chemical Physics, Vol. 153, Issue 4
DOI: 10.1063/5.0015077

Basis-set convergence of correlated calculations on water
journal, June 1997

Helgaker, Trygve; Klopper, Wim; Koch, Henrik
The Journal of Chemical Physics, Vol. 106, Issue 23
DOI: 10.1063/1.473863

On Achieving High Accuracy in Quantum Chemical Calculations of 3 d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules
journal, March 2019

Shee, James; Rudshteyn, Benjamin; Arthur, Evan J.
Journal of Chemical Theory and Computation, Vol. 15, Issue 4
DOI: 10.1021/acs.jctc.9b00083

Stripe order in the underdoped region of the two-dimensional Hubbard model
journal, November 2017

Zheng, Bo-Xiao; Chung, Chia-Min; Corboz, Philippe
Science, Vol. 358, Issue 6367
DOI: 10.1126/science.aam7127

Hamiltonian symmetries in auxiliary-field quantum Monte Carlo calculations for electronic structure
journal, July 2019

Motta, Mario; Zhang, Shiwei; Chan, Garnet Kin-Lic
Physical Review B, Vol. 100, Issue 4
DOI: 10.1103/physrevb.100.045127

Unveiling the Finite Temperature Physics of Hydrogen Chains via Auxiliary Field Quantum Monte Carlo
journal, May 2020

Liu, Yuan; Shen, Tong; Zhang, Hang
Journal of Chemical Theory and Computation, Vol. 16, Issue 7
DOI: 10.1021/acs.jctc.0c00288

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Title: The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene

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