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Title: Finite temperature auxiliary field quantum Monte Carlo in the canonical ensemble

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3]; ORCiD logo [1]
  1. Department of Chemistry, Brown University, Providence, Rhode Island 02912, USA
  2. Center for Ultracold Atoms, Research Laboratory of Electronics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
  3. Department of Physics, University of Michigan, Ann Arbor, Michigan 48109, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1724247
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 153 Journal Issue: 20; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Shen, Tong, Liu, Yuan, Yu, Yang, and Rubenstein, Brenda M. Finite temperature auxiliary field quantum Monte Carlo in the canonical ensemble. United States: N. p., 2020. Web. https://doi.org/10.1063/5.0026606.
Shen, Tong, Liu, Yuan, Yu, Yang, & Rubenstein, Brenda M. Finite temperature auxiliary field quantum Monte Carlo in the canonical ensemble. United States. https://doi.org/10.1063/5.0026606
Shen, Tong, Liu, Yuan, Yu, Yang, and Rubenstein, Brenda M. Sat . "Finite temperature auxiliary field quantum Monte Carlo in the canonical ensemble". United States. https://doi.org/10.1063/5.0026606.
@article{osti_1724247,
title = {Finite temperature auxiliary field quantum Monte Carlo in the canonical ensemble},
author = {Shen, Tong and Liu, Yuan and Yu, Yang and Rubenstein, Brenda M.},
abstractNote = {},
doi = {10.1063/5.0026606},
journal = {Journal of Chemical Physics},
number = 20,
volume = 153,
place = {United States},
year = {2020},
month = {11}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1063/5.0026606

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Works referenced in this record:

Quantum computers
journal, March 2010


Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems
journal, June 2020

  • White, Alec F.; Kin-Lic Chan, Garnet
  • The Journal of Chemical Physics, Vol. 152, Issue 22
  • DOI: 10.1063/5.0009845

Eine einfache Herleitung der Verteilungsfunktionen f�r Bose- und Fermi-Statistik
journal, August 1953


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


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


Boson localization and the superfluid-insulator transition
journal, July 1989

  • Fisher, Matthew P. A.; Weichman, Peter B.; Grinstein, G.
  • Physical Review B, Vol. 40, Issue 1
  • DOI: 10.1103/physrevb.40.546

Real-time density-matrix coupled-cluster approach for closed and open systems at finite temperature
journal, October 2019

  • Shushkov, Philip; Miller, Thomas F.
  • The Journal of Chemical Physics, Vol. 151, Issue 13
  • DOI: 10.1063/1.5121749

Two-dimensional Hubbard model: Numerical simulation study
journal, April 1985


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

Canonical and grand canonical ensemble expectation values from quantum Monte Carlo simulations
journal, July 2003


Numerical study of the two-dimensional Hubbard model
journal, July 1989


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

Many – Body Methods in Chemistry and Physics
book, January 2009


Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Energies for ab Initio Hamiltonians in a Finite Basis Set
journal, January 2020

  • Petras, Hayley R.; Ramadugu, Sai Kumar; Malone, Fionn D.
  • Journal of Chemical Theory and Computation, Vol. 16, Issue 2
  • DOI: 10.1021/acs.jctc.9b01080

Observation of the molecular response to light upon photoexcitation
journal, May 2020


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


Finite-temperature many-body perturbation theory in the grand canonical ensemble
journal, July 2020

  • Hirata, So; Jha, Punit K.
  • The Journal of Chemical Physics, Vol. 153, Issue 1
  • DOI: 10.1063/5.0009679

Thermofield Theory for Finite-Temperature Coupled Cluster
journal, September 2019

  • Harsha, Gaurav; Henderson, Thomas M.; Scuseria, Gustavo E.
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 11
  • DOI: 10.1021/acs.jctc.9b00744

Path integral molecular dynamics for bosons
journal, October 2019

  • Hirshberg, Barak; Rizzi, Valerio; Parrinello, Michele
  • Proceedings of the National Academy of Sciences, Vol. 116, Issue 43
  • DOI: 10.1073/pnas.1913365116

The properties of hydrogen and helium under extreme conditions
journal, November 2012

  • McMahon, Jeffrey M.; Morales, Miguel A.; Pierleoni, Carlo
  • Reviews of Modern Physics, Vol. 84, Issue 4
  • DOI: 10.1103/RevModPhys.84.1607

Symmetry in auxiliary-field quantum Monte Carlo calculations
journal, September 2013


A simple derivation of distribution functions for Bose and Fermi statistics
journal, December 1989

  • Schmidt, Helmut
  • American Journal of Physics, Vol. 57, Issue 12
  • DOI: 10.1119/1.16123

Sign problem in the numerical simulation of many-electron systems
journal, May 1990


Thermodynamics and occupation numbers of a Fermi gas in the canonical ensemble
journal, November 2000

  • Schönhammer, K.
  • American Journal of Physics, Vol. 68, Issue 11
  • DOI: 10.1119/1.1286116

Calculation of thermodynamic properties of finite Bose-Einstein systems
journal, August 1999


Aluminum Nanocrystals as a Plasmonic Photocatalyst for Hydrogen Dissociation
journal, January 2016


Finite-temperature many-body perturbation theory in the canonical ensemble
journal, February 2020


Finite-temperature auxiliary-field quantum Monte Carlo technique for Bose-Fermi mixtures
journal, November 2012


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


Efficient Temperature-Dependent Green’s Function Methods for Realistic Systems: Using Cubic Spline Interpolation to Approximate Matsubara Green’s Functions
journal, April 2016

  • Kananenka, Alexei A.; Welden, Alicia Rae; Lan, Tran Nguyen
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 5
  • DOI: 10.1021/acs.jctc.6b00178

Recursion formulas for quantum statistical partition functions
journal, February 1993

  • Borrmann, Peter; Franke, Gert
  • The Journal of Chemical Physics, Vol. 98, Issue 3
  • DOI: 10.1063/1.464180

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


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


Frozen-Orbital and Downfolding Calculations with Auxiliary-Field Quantum Monte Carlo
journal, October 2013

  • Purwanto, Wirawan; Zhang, Shiwei; Krakauer, Henry
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 11
  • DOI: 10.1021/ct4006486

Computational Complexity and Fundamental Limitations to Fermionic Quantum Monte Carlo Simulations
journal, May 2005


On the product of semi-groups of operators
journal, April 1959


An Accurate and Efficient Algorithm for the Computation of the Characteristic Polynomial of a General Square Matrix
journal, March 1998


Fermi-Hubbard Physics with Atoms in an Optical Lattice
journal, August 2010


Coupled-cluster theory in quantum chemistry
journal, February 2007


Sign-Problem-Free Fermionic Quantum Monte Carlo: Developments and Applications
journal, March 2019


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

Occupation numbers in a quantum canonical ensemble: A projection operator approach
journal, March 2019


Deviations from Wick's theorem in the canonical ensemble
journal, July 2017


Finite temperature quantum embedding theories for correlated systems
journal, February 2017


Reaching the Continuum Limit in Finite-Temperature Ab Initio Field-Theory Computations in Many-Fermion Systems
journal, September 2019


Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
journal, January 1996

  • Georges, Antoine; Kotliar, Gabriel; Krauth, Werner
  • Reviews of Modern Physics, Vol. 68, Issue 1
  • DOI: 10.1103/revmodphys.68.13

Metal-insulator transitions
journal, October 1998

  • Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori
  • Reviews of Modern Physics, Vol. 70, Issue 4, p. 1039-1263
  • DOI: 10.1103/revmodphys.70.1039

Bose–Einstein condensation, fluctuations, and recurrence relations in statistical mechanics
journal, July 2003

  • Mullin, W. J.; Fernández, J. P.
  • American Journal of Physics, Vol. 71, Issue 7
  • DOI: 10.1119/1.1544520

Hot Electrons Do the Impossible: Plasmon-Induced Dissociation of H 2 on Au
journal, December 2012

  • Mukherjee, Shaunak; Libisch, Florian; Large, Nicolas
  • Nano Letters, Vol. 13, Issue 1
  • DOI: 10.1021/nl303940z

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

Phaseless auxiliary-field quantum Monte Carlo calculations with plane waves and pseudopotentials: Applications to atoms and molecules
journal, June 2007


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

Thermofield theory for finite-temperature quantum chemistry
journal, April 2019

  • Harsha, Gaurav; Henderson, Thomas M.; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 150, Issue 15
  • DOI: 10.1063/1.5089560

A Time-Dependent Formulation of Coupled-Cluster Theory for Many-Fermion Systems at Finite Temperature
journal, September 2018

  • White, Alec F.; Chan, Garnet Kin-Lic
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 11
  • DOI: 10.1021/acs.jctc.8b00773

Finite-temperature second-order many-body perturbation theory revisited
journal, January 2017


Path integral molecular dynamics for fermions: Alleviating the sign problem with the Bogoliubov inequality
journal, May 2020

  • Hirshberg, Barak; Invernizzi, Michele; Parrinello, Michele
  • The Journal of Chemical Physics, Vol. 152, Issue 17
  • DOI: 10.1063/5.0008720

Finite-Temperature Monte Carlo Calculations for Systems with Fermions
journal, October 1999


Quantum phase transition from a superfluid to a Mott insulator in a gas of ultracold atoms
journal, January 2002

  • Greiner, Markus; Mandel, Olaf; Esslinger, Tilman
  • Nature, Vol. 415, Issue 6867
  • DOI: 10.1038/415039a

High-temperature superconductivity in iron pnictides and chalcogenides
journal, March 2016


Advances in the Physics of High-Temperature Superconductivity
journal, April 2000


Efficient Temperature-Dependent Green’s Functions Methods for Realistic Systems: Compact Grids for Orthogonal Polynomial Transforms
journal, January 2016

  • Kananenka, Alexei A.; Phillips, Jordan J.; Zgid, Dominika
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 2
  • DOI: 10.1021/acs.jctc.5b00884

Constrained Path Quantum Monte Carlo Method for Fermion Ground States
journal, May 1995


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


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

Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations
journal, February 2014


Quantum Monte Carlo simulations of solids
journal, January 2001


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

Stability of the thermal Hartree-Fock approximation
journal, January 1963


Electronic structure calculations with dynamical mean-field theory
journal, August 2006