skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on July 18, 2020

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

Authors:
; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1543173
Grant/Contract Number:  
SC0019390; SC0001303
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 100 Journal Issue: 4; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Motta, Mario, Zhang, Shiwei, and Chan, Garnet Kin-Lic. Hamiltonian symmetries in auxiliary-field quantum Monte Carlo calculations for electronic structure. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.100.045127.
Motta, Mario, Zhang, Shiwei, & Chan, Garnet Kin-Lic. Hamiltonian symmetries in auxiliary-field quantum Monte Carlo calculations for electronic structure. United States. doi:10.1103/PhysRevB.100.045127.
Motta, Mario, Zhang, Shiwei, and Chan, Garnet Kin-Lic. Fri . "Hamiltonian symmetries in auxiliary-field quantum Monte Carlo calculations for electronic structure". United States. doi:10.1103/PhysRevB.100.045127.
@article{osti_1543173,
title = {Hamiltonian symmetries in auxiliary-field quantum Monte Carlo calculations for electronic structure},
author = {Motta, Mario and Zhang, Shiwei and Chan, Garnet Kin-Lic},
abstractNote = {},
doi = {10.1103/PhysRevB.100.045127},
journal = {Physical Review B},
number = 4,
volume = 100,
place = {United States},
year = {2019},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on July 18, 2020
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Reduced scaling in electronic structure calculations using Cholesky decompositions
journal, June 2003

  • Koch, Henrik; Sánchez de Merás, Alfredo; Pedersen, Thomas Bondo
  • The Journal of Chemical Physics, Vol. 118, Issue 21
  • DOI: 10.1063/1.1578621

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

Assessing weak hydrogen binding on Ca + centers: An accurate many-body study with large basis sets
journal, October 2011

  • Purwanto, Wirawan; Krakauer, Henry; Virgus, Yudistira
  • The Journal of Chemical Physics, Vol. 135, Issue 16
  • DOI: 10.1063/1.3654002

Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group
journal, March 2002

  • Chan, Garnet Kin-Lic; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 116, Issue 11
  • DOI: 10.1063/1.1449459

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

Simplifications in the generation and transformation of two-electron integrals in molecular calculations
journal, October 1977

  • Beebe, Nelson H. F.; Linderberg, Jan
  • International Journal of Quantum Chemistry, Vol. 12, Issue 4
  • DOI: 10.1002/qua.560120408

Quantum Monte Carlo Calculations in Solids with Downfolded Hamiltonians
journal, June 2015


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

Molecular symmetry and closed-shellSCF calculations. I
journal, April 1977

  • Dupuis, Michel; King, Harry F.
  • International Journal of Quantum Chemistry, Vol. 11, Issue 4
  • DOI: 10.1002/qua.560110408

Auxiliary field Monte-Carlo for quantum many-body ground states
journal, April 1986


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

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

Improved hybrid functional for solids: The HSEsol functional
journal, January 2011

  • Schimka, Laurids; Harl, Judith; Kresse, Georg
  • The Journal of Chemical Physics, Vol. 134, Issue 2
  • DOI: 10.1063/1.3524336

A direct product decomposition approach for symmetry exploitation in many‐body methods. I. Energy calculations
journal, March 1991

  • Stanton, John F.; Gauss, Jürgen; Watts, John D.
  • The Journal of Chemical Physics, Vol. 94, Issue 6
  • DOI: 10.1063/1.460620

Coulombic potential energy integrals and approximations
journal, May 1973

  • Whitten, J. L.
  • The Journal of Chemical Physics, Vol. 58, Issue 10
  • DOI: 10.1063/1.1679012

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
journal, January 1993

  • Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 98, Issue 2
  • DOI: 10.1063/1.464303

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

Monte Carlo calculations of coupled boson-fermion systems. I
journal, October 1981


Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids
journal, February 2017

  • McClain, James; Sun, Qiming; Chan, Garnet Kin-Lic
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 3
  • DOI: 10.1021/acs.jctc.7b00049

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


Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms
journal, December 2015

  • LeBlanc, J. P. F.; Antipov, Andrey E.; Becca, Federico
  • Physical Review X, Vol. 5, Issue 4
  • DOI: 10.1103/PhysRevX.5.041041

Shifted-contour auxiliary-field Monte Carlo for molecular electronic structure
journal, November 1998

  • Rom, Naomi; Fattal, Eyal; Gupta, Ashish K.
  • The Journal of Chemical Physics, Vol. 109, Issue 19
  • DOI: 10.1063/1.477486

Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis
journal, June 2006

  • Al-Saidi, W. A.; Zhang, Shiwei; Krakauer, Henry
  • The Journal of Chemical Physics, Vol. 124, Issue 22
  • DOI: 10.1063/1.2200885

Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit
journal, May 2018


MOLCAS 7: The Next Generation
journal, January 2010

  • Aquilante, Francesco; De Vico, Luca; Ferré, Nicolas
  • Journal of Computational Chemistry, Vol. 31, Issue 1
  • DOI: 10.1002/jcc.21318

Nonunitary bogoliubov transformations and extension of Wick’s theorem
journal, November 1969

  • Balian, R.; Brezin, E.
  • Il Nuovo Cimento B Series 10, Vol. 64, Issue 1
  • DOI: 10.1007/BF02710281

Quantum Monte Carlo Method using Phase-Free Random Walks with Slater Determinants
journal, April 2003


Quantum Monte Carlo method for the ground state of many-boson systems
journal, November 2004


Calculation of Partition Functions
journal, July 1959


Constrained path Monte Carlo method for fermion ground states
journal, March 1997


Zur Quantentheorie der Molekeln
journal, January 1927


Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods
journal, September 2017


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

From plane waves to local Gaussians for the simulation of correlated periodic systems
journal, August 2016

  • Booth, George H.; Tsatsoulis, Theodoros; Chan, Garnet Kin-Lic
  • The Journal of Chemical Physics, Vol. 145, Issue 8
  • DOI: 10.1063/1.4961301

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

Gaussian and plane-wave mixed density fitting for periodic systems
journal, October 2017

  • Sun, Qiming; Berkelbach, Timothy C.; McClain, James D.
  • The Journal of Chemical Physics, Vol. 147, Issue 16
  • DOI: 10.1063/1.4998644

Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms
journal, June 2001


Quantum algorithms and the Fourier transform
journal, January 1998

  • Jozsa, R.
  • Proceedings of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences, Vol. 454, Issue 1969
  • DOI: 10.1098/rspa.1998.0163

C RYSTAL14 : A program for the ab initio investigation of crystalline solids
journal, March 2014

  • Dovesi, Roberto; Orlando, Roberto; Erba, Alessandro
  • International Journal of Quantum Chemistry, Vol. 114, Issue 19
  • DOI: 10.1002/qua.24658

Chemical Transformations Approaching Chemical Accuracy via Correlated Sampling in Auxiliary-Field Quantum Monte Carlo
journal, May 2017

  • Shee, James; Zhang, Shiwei; Reichman, David R.
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 6
  • DOI: 10.1021/acs.jctc.7b00224

Shifted-contour auxiliary field Monte Carlo for ab initio electronic structure: Straddling the sign problem
journal, October 1998

  • Baer, Roi; Head-Gordon, Martin; Neuhauser, Daniel
  • The Journal of Chemical Physics, Vol. 109, Issue 15
  • DOI: 10.1063/1.477300

cp2k: atomistic simulations of condensed matter systems
journal, June 2013

  • Hutter, Jürg; Iannuzzi, Marcella; Schiffmann, Florian
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1
  • DOI: 10.1002/wcms.1159