An auxiliary-Field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions
- Authors:
-
- Univ. of California, Berkeley, CA (United States)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Publication Date:
- 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); USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1560434
- Alternate Identifier(s):
- OSTI ID: 1557341; OSTI ID: 1570416
- Report Number(s):
- LLNL-JRNL-772239
Journal ID: ISSN 0021-9606; TRN: US2000482
- Grant/Contract Number:
- AC05-00OR22725; AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 151; Journal Issue: 6; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Citation Formats
Lee, Joonho, Malone, Fionn D., and Morales, Miguel A. An auxiliary-Field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions. United States: N. p., 2019.
Web. doi:10.1063/1.5109572.
Lee, Joonho, Malone, Fionn D., & Morales, Miguel A. An auxiliary-Field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions. United States. https://doi.org/10.1063/1.5109572
Lee, Joonho, Malone, Fionn D., and Morales, Miguel A. Wed .
"An auxiliary-Field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions". United States. https://doi.org/10.1063/1.5109572. https://www.osti.gov/servlets/purl/1560434.
@article{osti_1560434,
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},
author = {Lee, Joonho and Malone, Fionn D. and Morales, Miguel A.},
abstractNote = {},
doi = {10.1063/1.5109572},
journal = {Journal of Chemical Physics},
number = 6,
volume = 151,
place = {United States},
year = {Wed Aug 14 00:00:00 EDT 2019},
month = {Wed Aug 14 00:00:00 EDT 2019}
}
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Figures / Tables:
TABLE I: The range for the critical Wigner-Seitz radius, $r^{c}_{s}$, for the 14-, 54-, and 114-electron UEG models. Above r^{c}_{s}$, the R to U instability occurs and thus UHF solutions appear.
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Non-Orthogonal Multi-Slater Determinant Expansions in Auxiliary Field Quantum Monte Carlo
preprint, January 2018
- Borda, Edgar Josué Landinez; Gomez, John A.; Morales, Miguel A.
- arXiv
Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units
text, January 2018
- Shee, James; Arthur, Evan J.; Zhang, Shiwei
- arXiv
Open-Shell Coupled-Cluster Valence-Bond Theory Augmented with an Independent Amplitude Approximation for Three-Pair Correlations: Application to a Model Oxygen-Evolving Complex and Single Molecular Magnet
text, January 2018
- Lee, Joonho; Small, David W.; Head-Gordon, Martin
- arXiv
Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods
text, January 2018
- Hao, Hongxia; Shee, James; Upadhyay, Shiv
- arXiv
Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting
text, January 2018
- Malone, Fionn D.; Zhang, Shuai; Morales, Miguel A.
- arXiv
Distinguishing Artificial and Essential Symmetry Breaking in a Single Determinant: Approach and Application to the C$_{60}$, C$_{36}$, and C$_{20}$ Fullerenes
text, January 2018
- Lee, Joonho; Head-Gordon, Martin
- arXiv
Two Single-Reference Approaches to Singlet Biradicaloid Problems: Complex, Restricted Orbitals and Approximate Spin-Projection Combined With Regularized Orbital-Optimized Møller-Plesset Perturbation Theory
text, January 2019
- Lee, Joonho; Head-Gordon, Martin
- arXiv
Quantum Monte Carlo method using phase-free random walks with Slater determinants
text, January 2002
- Zhang, Shiwei; Krakauer, Henry
- arXiv
Phaseless auxiliary-field quantum Monte Carlo calculations with planewaves and pseudopotentials--applications to atoms and molecules
text, January 2007
- Suewattana, Malliga; Purwanto, Wirawan; Zhang, Shiwei
- arXiv
A Constrained Path Monte Carlo Method for Fermion Ground States
text, January 1996
- Zhang, Shiwei; Carlson, J.; Gubernatis, J. E.
- arXiv
Effects of Backflow Correlation in the Three-Dimensional Electron Gas: Quantum Monte Carlo Study
text, January 1998
- Kwon, Yongkyung; Ceperley, D. M.; Martin, Richard M.
- arXiv
Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis
text, January 2006
- Al-Saidi, W. A.; Zhang, Shiwei; Krakauer, Henry
- arXiv
Works referencing / citing this record:
A non-orthogonal variational quantum eigensolver
journal, July 2020
- Huggins, William J.; Lee, Joonho; Baek, Unpil
- New Journal of Physics, Vol. 22, Issue 7
Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.