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Title: Ground-state properties of the Hubbard model in one and two dimensions from the Gutzwiller conjugate gradient minimization theory

Abstract

We introduce Gutzwiller conjugate gradient minimization (GCGM) theory, an ab initio quantum many-body theory for computing the ground-state properties of infinite systems. GCGM uses the Gutzwiller wave function but does not use the commonly adopted Gutzwiller approximation (GA), which is a major source of inaccuracy. Instead, the theory uses an approximation that is based on the occupation probability of the on-site configurations, rather than approximations that decouple the site-site correlations as used in the GA. We test the theory in the one-dimensional and two-dimensional Hubbard models at various electron densities and find that GCGM reproduces energies and double occupancies in reasonable agreement with benchmark data at a very small computational cost.

Authors:
ORCiD logo [1];  [1]; ORCiD logo [1];  [1];  [1]
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  1. Ames Lab., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1630917
Report Number(s):
IS-J-10,198
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US2200720
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 101; Journal Issue: 20; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Ye, Zhuo, Zhang, Feng, Yao, Yong-Xin, Wang, Cai-Zhuang, and Ho, Kai-Ming. Ground-state properties of the Hubbard model in one and two dimensions from the Gutzwiller conjugate gradient minimization theory. United States: N. p., 2020. Web. doi:10.1103/PhysRevB.101.205122.
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Ye, Zhuo, Zhang, Feng, Yao, Yong-Xin, Wang, Cai-Zhuang, & Ho, Kai-Ming. Ground-state properties of the Hubbard model in one and two dimensions from the Gutzwiller conjugate gradient minimization theory. United States. https://doi.org/10.1103/PhysRevB.101.205122
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Ye, Zhuo, Zhang, Feng, Yao, Yong-Xin, Wang, Cai-Zhuang, and Ho, Kai-Ming. Fri . "Ground-state properties of the Hubbard model in one and two dimensions from the Gutzwiller conjugate gradient minimization theory". United States. https://doi.org/10.1103/PhysRevB.101.205122. https://www.osti.gov/servlets/purl/1630917.
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@article{osti_1630917,
title = {Ground-state properties of the Hubbard model in one and two dimensions from the Gutzwiller conjugate gradient minimization theory},
author = {Ye, Zhuo and Zhang, Feng and Yao, Yong-Xin and Wang, Cai-Zhuang and Ho, Kai-Ming},
abstractNote = {We introduce Gutzwiller conjugate gradient minimization (GCGM) theory, an ab initio quantum many-body theory for computing the ground-state properties of infinite systems. GCGM uses the Gutzwiller wave function but does not use the commonly adopted Gutzwiller approximation (GA), which is a major source of inaccuracy. Instead, the theory uses an approximation that is based on the occupation probability of the on-site configurations, rather than approximations that decouple the site-site correlations as used in the GA. We test the theory in the one-dimensional and two-dimensional Hubbard models at various electron densities and find that GCGM reproduces energies and double occupancies in reasonable agreement with benchmark data at a very small computational cost.},
doi = {10.1103/PhysRevB.101.205122},
journal = {Physical Review B},
number = 20,
volume = 101,
place = {United States},
year = {2020},
month = {5}
}
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https://doi.org/10.1103/PhysRevB.101.205122
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Works referenced in this record:

The Evaluation of the Collision Matrix
journal, October 1950

Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory
journal, February 2013

  • Knizia, Gerald; Chan, Garnet Kin-Lic
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 3
  • DOI: 10.1021/ct301044e

Variational Monte-Carlo Studies of Hubbard Model. I
journal, April 1987

  • Yokoyama, Hisatoshi; Shiba, Hiroyuki
  • Journal of the Physical Society of Japan, Vol. 56, Issue 4
  • DOI: 10.1143/JPSJ.56.1490

Effect of Correlation on the Ferromagnetism of Transition Metals
journal, March 1963

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

Ground-state phase diagram of the square lattice Hubbard model from density matrix embedding theory
journal, January 2016

Improved wave function for strongly correlated electronic systems
journal, January 1993

The Theory of Everything
journal, January 2000

  • Laughlin, R. B.; Pines, D.
  • Proceedings of the National Academy of Sciences, Vol. 97, Issue 1
  • DOI: 10.1073/pnas.97.1.28

Role of backflow correlations for the nonmagnetic phase of the t – t ′ Hubbard model
journal, July 2008

Mott physics beyond the Brinkman-Rice scenario
journal, April 2017

Electronic origin of the volume collapse in cerium
journal, February 2015

A Critical Assessment of Coupled Cluster Method in Quantum Chemistry
book, January 1999

Local density approximation combined with Gutzwiller method for correlated electron systems: Formalism and applications
journal, February 2009

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

Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory
journal, November 2012

First-principles calculation of correlated electron materials based on Gutzwiller wave function beyond Gutzwiller approximation
journal, June 2019

  • Ye, Zhuo; Yao, Yong-Xin; Zhao, Xin
  • Journal of Physics: Condensed Matter, Vol. 31, Issue 33
  • DOI: 10.1088/1361-648X/ab2032

Density-matrix algorithms for quantum renormalization groups
journal, October 1993

Effect of Correlation on the Ferromagnetism of Transition Metals
journal, May 1964

Efficient implementation of the Gutzwiller variational method
journal, January 2012

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

  • Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
  • Physical Review B, Vol. 44, Issue 3, p. 943-954
  • DOI: 10.1103/PhysRevB.44.943

Correlation functions for interacting fermions in the Gutzwiller ansatz
journal, October 1988

Emergent Bloch excitations in Mott matter
journal, November 2017

First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
journal, January 1997

  • Anisimov, Vladimir I.; Aryasetiawan, F.; Lichtenstein, A. I.
  • Journal of Physics: Condensed Matter, Vol. 9, Issue 4, p. 767-808
  • DOI: 10.1088/0953-8984/9/4/002

Superconductivity in correlated wave functions
journal, July 1988

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

Density matrix formulation for quantum renormalization groups
journal, November 1992

Variational study of Fermi surface deformations in Hubbard models
journal, April 2012

  • Bünemann, Jörg; Schickling, Tobias; Gebhard, Florian
  • EPL (Europhysics Letters), Vol. 98, Issue 2
  • DOI: 10.1209/0295-5075/98/27006

Symmetry-projected variational approach for ground and excited states of the two-dimensional Hubbard model
journal, June 2012

  • Rodríguez-Guzmán, R.; Schmid, K. W.; Jiménez-Hoyos, Carlos A.
  • Physical Review B, Vol. 85, Issue 24
  • DOI: 10.1103/PhysRevB.85.245130

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

Computation of the Correlated Metal-Insulator Transition in Vanadium Dioxide from First Principles
journal, April 2015

Variational Description of Mott Insulators
journal, January 2005

Multireference symmetry-projected variational approaches for ground and excited states of the one-dimensional Hubbard model
journal, June 2013

  • Rodríguez-Guzmán, R.; Jiménez-Hoyos, Carlos A.; Schutski, R.
  • Physical Review B, Vol. 87, Issue 23
  • DOI: 10.1103/PhysRevB.87.235129

Correlated electrons in δ-plutonium within a dynamical mean-field picture
journal, April 2001

  • Savrasov, S. Y.; Kotliar, G.; Abrahams, E.
  • Nature, Vol. 410, Issue 6830
  • DOI: 10.1038/35071035

Gutzwiller density functional theory for correlated electron systems
journal, February 2008

Absence of Mott Transition in an Exact Solution of the Short-Range, One-Band Model in One Dimension
journal, June 1968

Coupled-cluster theory in quantum chemistry
journal, February 2007

Analytic calculation of ground-state properties of correlated fermions with the Gutzwiller wave function
journal, May 1988

Correlation of Electrons in a Narrow s Band
journal, March 1965

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

Infinite variance in fermion quantum Monte Carlo calculations
journal, March 2016

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