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 June 19, 2020

Title: Auxiliary field quantum Monte Carlo for multiband Hubbard models: Controlling the sign and phase problems to capture Hund's physics

Authors:
; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1546243
Grant/Contract Number:  
SC0019441
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 99 Journal Issue: 23; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Hao, Hongxia, Rubenstein, Brenda M., and Shi, Hao. Auxiliary field quantum Monte Carlo for multiband Hubbard models: Controlling the sign and phase problems to capture Hund's physics. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.99.235142.
Hao, Hongxia, Rubenstein, Brenda M., & Shi, Hao. Auxiliary field quantum Monte Carlo for multiband Hubbard models: Controlling the sign and phase problems to capture Hund's physics. United States. doi:10.1103/PhysRevB.99.235142.
Hao, Hongxia, Rubenstein, Brenda M., and Shi, Hao. Thu . "Auxiliary field quantum Monte Carlo for multiband Hubbard models: Controlling the sign and phase problems to capture Hund's physics". United States. doi:10.1103/PhysRevB.99.235142.
@article{osti_1546243,
title = {Auxiliary field quantum Monte Carlo for multiband Hubbard models: Controlling the sign and phase problems to capture Hund's physics},
author = {Hao, Hongxia and Rubenstein, Brenda M. and Shi, Hao},
abstractNote = {},
doi = {10.1103/PhysRevB.99.235142},
journal = {Physical Review B},
number = 23,
volume = 99,
place = {United States},
year = {2019},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on June 19, 2020
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Correlation effects in the ground state of trapped atomic Bose gases
journal, November 2005


Re-emerging superconductivity at 48 kelvin in iron chalcogenides
journal, February 2012


Ground-state properties of strongly interacting Fermi gases in two dimensions
journal, September 2015


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


Multiorbital Hubbard model in infinite dimensions: Quantum Monte Carlo calculation
journal, August 1998


Quantum Monte Carlo simulations of solids
journal, January 2001


Unified understanding of superconductivity and Mott transition in alkali-doped fullerides from first principles
journal, August 2015


Spin and Charge Order in the Doped Hubbard Model: Long-Wavelength Collective Modes
journal, March 2010


Microscopic origin of magnetism and magnetic interactions in ferropnictides
journal, June 2009


Continuous-time Monte Carlo methods for quantum impurity models
journal, May 2011

  • Gull, Emanuel; Millis, Andrew J.; Lichtenstein, Alexander I.
  • Reviews of Modern Physics, Vol. 83, Issue 2
  • DOI: 10.1103/RevModPhys.83.349

The Jahn-Teller effect and magnetism: transition metal compounds
journal, April 1982


Collapse of magnetic moment drives the Mott transition in MnO
journal, February 2008

  • Kuneš, Jan; Lukoyanov, Alexey V.; Anisimov, Vladimir I.
  • Nature Materials, Vol. 7, Issue 3
  • DOI: 10.1038/nmat2115

Structure, physical properties, and applications of SrRuO 3 thin films
journal, March 2012


High-temperature expansion in the degenerate Hubbard model
journal, July 1975


Stability conditions and nuclear rotations in the Hartree-Fock theory
journal, November 1960


First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory
journal, September 1997

  • Anisimov, V. I.; Poteryaev, A. I.; Korotin, M. A.
  • Journal of Physics: Condensed Matter, Vol. 9, Issue 35
  • DOI: 10.1088/0953-8984/9/35/010

Auxiliary-field-based trial wave functions in quantum Monte Carlo calculations
journal, December 2016

  • Chang, Chia-Chen; Rubenstein, Brenda M.; Morales, Miguel A.
  • Physical Review B, Vol. 94, Issue 23
  • DOI: 10.1103/PhysRevB.94.235144

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


A discrete Hubbard-Stratonovich decomposition for general, fermionic two-body interactions
journal, June 1998


Hallmarks of Hunds coupling in the Mott insulator Ca2RuO4
journal, May 2017

  • Sutter, D.; Fatuzzo, C. G.; Moser, S.
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms15176

Issues and observations on applications of the constrained-path Monte Carlo method to many-fermion systems
journal, May 1999


Continuous-time quantum Monte Carlo method for fermions
journal, July 2005


Coherence–incoherence crossover in the normal state of iron oxypnictides and importance of Hund's rule coupling
journal, February 2009


Nematic Fermi Fluids in Condensed Matter Physics
journal, August 2010


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

Magnetic Field-Tuned Quantum Criticality in the Metallic Ruthenate Sr3Ru2O7
journal, October 2001


Band Structure and Terahertz Optical Conductivity of Transition Metal Oxides: Theory and Application to CaRuO 3
journal, September 2015


On the dangers of partial diagrammatic summations: Benchmarks for the two-dimensional Hubbard model in the weak-coupling regime
journal, June 2015


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


Monte Carlo Method for Magnetic Impurities in Metals
journal, June 1986


Discrete Hubbard-Stratonovich transformation for fermion lattice models
journal, October 1983


Numerical Study for the Ground State of Multi-Orbital Hubbard Models
journal, September 1998

  • Motome, Yukitoshi; Imada, Masatoshi
  • Journal of the Physical Society of Japan, Vol. 67, Issue 9
  • DOI: 10.1143/JPSJ.67.3199

Orbital-selective insulator-metal transition in V 2 O 3 under external pressure
journal, January 2006


Subband Filling and Mott Transition in Ca 2 x Sr x RuO 4
journal, May 2007


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

Metal–insulator transitions in layered ruthenates
journal, August 1999


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


Shifted-contour auxiliary-field Monte Carlo: circumventing the sign difficulty for electronic-structure calculations
journal, May 1997


Nature of the Mott Transition in Ca 2 RuO 4
journal, June 2010


Calculation of Partition Functions
journal, July 1959


Auxiliary-field quantum Monte Carlo method for strongly paired fermions
journal, December 2011


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


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


Many-body computations by stochastic sampling in Hartree-Fock-Bogoliubov space
journal, January 2017


Finite-temperature Mott transitions in the multiorbital Hubbard model
journal, August 2005


Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides
journal, September 2011

  • Yin, Z. P.; Haule, K.; Kotliar, G.
  • Nature Materials, Vol. 10, Issue 12
  • DOI: 10.1038/nmat3120

Orbital-Degenerate Paramagnetic Metal Sr 2 MoO 4 : An Electronic Analogue to Sr 2 RuO 4
journal, October 2000

  • Ikeda, Shin-Ichi; Shirakawa, Naoki; Bando, Hiroshi
  • Journal of the Physical Society of Japan, Vol. 69, Issue 10
  • DOI: 10.1143/JPSJ.69.3162

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

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


Simple Narrow-Band Model of Ferromagnetism Due to Intra-Atomic Exchange
journal, September 1966


Exotic s -wave superconductivity in alkali-doped fullerides
journal, March 2016


Orbital and magnetic structure of two-dimensional ferromagnets with Jahn-Teller ions
journal, October 1973


A Quantum Monte Carlo Method and Its Applications to Multi-Orbital Hubbard Models
journal, July 1997

  • Motome, Yukitoshi; Imada, Masatoshi
  • Journal of the Physical Society of Japan, Vol. 66, Issue 7
  • DOI: 10.1143/JPSJ.66.1872

Correlated Lattice Fermions in d = Dimensions
journal, January 1989


Electron Correlation and Ferromagnetism of Transition Metals
journal, September 1963

  • Kanamori, Junjiro
  • Progress of Theoretical Physics, Vol. 30, Issue 3
  • DOI: 10.1143/PTP.30.275

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

Microscopic conditions favoring itinerant ferromagnetism: Hund's rule coupling and orbital degeneracy
journal, October 1998


Orbital liquid in perovskite transition-metal oxides
journal, July 1997


Strong Correlations from Hund’s Coupling
journal, April 2013


Quantum Monte Carlo study for multiorbital systems with preserved spin and orbital rotational symmetries
journal, October 2006


Lattice Energetics and Correlation-Driven Metal-Insulator Transitions: The Case of Ca 2 RuO 4
journal, August 2018


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


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


Numerical algorithm for the double-orbital Hubbard model: Hund-coupled pairing symmetry in the doped case
journal, November 2004


The superconductivity of Sr 2 RuO 4 and the physics of spin-triplet pairing
journal, May 2003


Spin Freezing Transition and Non-Fermi-Liquid Self-Energy in a Three-Orbital Model
journal, October 2008


Electronic correlations, magnetism, and Hund's rule coupling in the ruthenium perovskites SrRuO 3 and CaRuO 3
journal, May 2015


Spatially inhomogeneous phase in the two-dimensional repulsive Hubbard model
journal, October 2008