Finite temperature auxiliary field quantum Monte Carlo in the canonical ensemble
Abstract
Finite temperature auxiliary field-based quantum Monte Carlo methods, including determinant quantum Monte Carlo and Auxiliary Field Quantum Monte Carlo (AFQMC), have historically assumed pivotal roles in the investigation of the finite temperature phase diagrams of a wide variety of multidimensional lattice models and materials. Despite their utility, however, these techniques are typically formulated in the grand canonical ensemble, which makes them difficult to apply to condensates such as superfluids and difficult to benchmark against alternative methods that are formulated in the canonical ensemble. Working in the grand canonical ensemble is furthermore accompanied by the increased overhead associated with having to determine the chemical potentials that produce desired fillings. Given this backdrop, in this work, we present a new recursive approach for performing AFQMC simulations in the canonical ensemble that does not require knowledge of chemical potentials. To derive this approach, we exploit the convenient fact that AFQMC solves the many-body problem by decoupling many-body propagators into integrals over one-body problems to which non-interacting theories can be applied. We benchmark the accuracy of our technique on illustrative Bose and Fermi–Hubbard models and demonstrate that it can converge more quickly to the ground state than grand canonical AFQMC simulations. We believe thatmore »
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1724247
- Grant/Contract Number:
- ERKCK29
- 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. doi: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. Wed .
"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 = {Finite temperature auxiliary field-based quantum Monte Carlo methods, including determinant quantum Monte Carlo and Auxiliary Field Quantum Monte Carlo (AFQMC), have historically assumed pivotal roles in the investigation of the finite temperature phase diagrams of a wide variety of multidimensional lattice models and materials. Despite their utility, however, these techniques are typically formulated in the grand canonical ensemble, which makes them difficult to apply to condensates such as superfluids and difficult to benchmark against alternative methods that are formulated in the canonical ensemble. Working in the grand canonical ensemble is furthermore accompanied by the increased overhead associated with having to determine the chemical potentials that produce desired fillings. Given this backdrop, in this work, we present a new recursive approach for performing AFQMC simulations in the canonical ensemble that does not require knowledge of chemical potentials. To derive this approach, we exploit the convenient fact that AFQMC solves the many-body problem by decoupling many-body propagators into integrals over one-body problems to which non-interacting theories can be applied. We benchmark the accuracy of our technique on illustrative Bose and Fermi–Hubbard models and demonstrate that it can converge more quickly to the ground state than grand canonical AFQMC simulations. We believe that our novel use of HS-transformed operators to implement algorithms originally derived for non-interacting systems will motivate the development of a variety of other methods and anticipate that our technique will enable direct performance comparisons against other many-body approaches formulated in the canonical ensemble.},
doi = {10.1063/5.0026606},
journal = {Journal of Chemical Physics},
number = 20,
volume = 153,
place = {United States},
year = {Wed Nov 25 00:00:00 EST 2020},
month = {Wed Nov 25 00:00:00 EST 2020}
}
https://doi.org/10.1063/5.0026606
Works referenced in this record:
Quantum computers
journal, March 2010
- Ladd, T. D.; Jelezko, F.; Laflamme, R.
- Nature, Vol. 464, Issue 7285
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
Eine einfache Herleitung der Verteilungsfunktionen f�r Bose- und Fermi-Statistik
journal, August 1953
- Schmidt, Helmut
- Zeitschrift f�r Physik, Vol. 134, Issue 4
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
Frontiers and Challenges in Warm Dense Matter
book, January 2014
- Graziani, Frank; Desjarlais, Michael P.; Redmer, Ronald
- Lecture Notes in Computational Science and Engineering, Vol. 96
Canonical and grand canonical ensemble expectation values from quantum Monte Carlo simulations
journal, July 2003
- Sedgewick, R. D.; Scalapino, D. J.; Sugar, R. L.
- Physical Review B, Vol. 68, Issue 4
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
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
Observation of the molecular response to light upon photoexcitation
journal, May 2020
- Yong, Haiwang; Zotev, Nikola; Ruddock, Jennifer M.
- Nature Communications, Vol. 11, Issue 1
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
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
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
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
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
A simple derivation of distribution functions for Bose and Fermi statistics
journal, December 1989
- Schmidt, Helmut
- American Journal of Physics, Vol. 57, Issue 12
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
Calculation of thermodynamic properties of finite Bose-Einstein systems
journal, August 1999
- Borrmann, Peter; Harting, Jens; Mülken, Oliver
- Physical Review A, Vol. 60, Issue 2
Aluminum Nanocrystals as a Plasmonic Photocatalyst for Hydrogen Dissociation
journal, January 2016
- Zhou, Linan; Zhang, Chao; McClain, Michael J.
- Nano Letters, Vol. 16, Issue 2
Finite-temperature many-body perturbation theory in the canonical ensemble
journal, February 2020
- Jha, Punit K.; Hirata, So
- Physical Review E, Vol. 101, Issue 2
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
Recursion formulas for quantum statistical partition functions
journal, February 1993
- Borrmann, Peter; Franke, Gert
- The Journal of Chemical Physics, Vol. 98, Issue 3
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
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
An Accurate and Efficient Algorithm for the Computation of the Characteristic Polynomial of a General Square Matrix
journal, March 1998
- Rombouts, S.; Heyde, K.
- Journal of Computational Physics, Vol. 140, Issue 2
Fermi-Hubbard Physics with Atoms in an Optical Lattice
journal, August 2010
- Esslinger, Tilman
- Annual Review of Condensed Matter Physics, Vol. 1, Issue 1
Sign-Problem-Free Fermionic Quantum Monte Carlo: Developments and Applications
journal, March 2019
- Li, Zi-Xiang; Yao, Hong
- Annual Review of Condensed Matter Physics, Vol. 10, Issue 1
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
Occupation numbers in a quantum canonical ensemble: A projection operator approach
journal, March 2019
- Magnus, Wim; Brosens, Fons
- Physica A: Statistical Mechanics and its Applications, Vol. 518
Deviations from Wick's theorem in the canonical ensemble
journal, July 2017
- Schönhammer, K.
- Physical Review A, Vol. 96, Issue 1
Finite temperature quantum embedding theories for correlated systems
journal, February 2017
- Zgid, Dominika; Gull, Emanuel
- New Journal of Physics, Vol. 19, Issue 2
Reaching the Continuum Limit in Finite-Temperature Ab Initio Field-Theory Computations in Many-Fermion Systems
journal, September 2019
- He, Yuan-Yao; Shi, Hao; Zhang, Shiwei
- Physical Review Letters, Vol. 123, Issue 13
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
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
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
Exploring connections between statistical mechanics and Green’s functions for realistic systems: Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green’s function
journal, November 2016
- Welden, Alicia Rae; Rusakov, Alexander A.; Zgid, Dominika
- The Journal of Chemical Physics, Vol. 145, Issue 20
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
Electron correlations in narrow energy bands. II. The degenerate band case
journal, January 1964
- Hubbard, J.
- Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 277, Issue 1369, p. 237-259
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
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
Finite-temperature second-order many-body perturbation theory revisited
journal, January 2017
- Santra, Robin; Schirmer, Jochen
- Chemical Physics, Vol. 482
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
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
On optimal mean-field descriptions in finite-temperature many-body theories: Use of thermal Brillouin and Bruckner conditions
journal, April 1994
- Sanyal, G.; Mandal, Sk. H.; Mukherjee, D.
- Proceedings / Indian Academy of Sciences, Vol. 106, Issue 2
High-temperature superconductivity in iron pnictides and chalcogenides
journal, March 2016
- Si, Qimiao; Yu, Rong; Abrahams, Elihu
- Nature Reviews Materials, Vol. 1, Issue 4
Electron correlations in narrow energy bands
journal, November 1963
- Hubbard, J.
- Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 276, Issue 1365, p. 238-257
Advances in the Physics of High-Temperature Superconductivity
journal, April 2000
- Orenstein, J.
- Science, Vol. 288, Issue 5465
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
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
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
Stability of the thermal Hartree-Fock approximation
journal, January 1963
- Mermin, N. David
- Annals of Physics, Vol. 21, Issue 1