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

Title: From Real Materials to Model Hamiltonians With Density Matrix Downfolding

; ; ; ;
Publication Date:
Sponsoring Org.:
OSTI Identifier:
Grant/Contract Number:  
FG02-12ER46875; AC02-06CH11357; FG02-08ER46544
Resource Type:
Published Article
Journal Name:
Frontiers in Physics
Additional Journal Information:
Journal Name: Frontiers in Physics Journal Volume: 6; Journal ID: ISSN 2296-424X
Frontiers Media SA
Country of Publication:

Citation Formats

Zheng, Huihuo, Changlani, Hitesh J., Williams, Kiel T., Busemeyer, Brian, and Wagner, Lucas K. From Real Materials to Model Hamiltonians With Density Matrix Downfolding. Switzerland: N. p., 2018. Web. doi:10.3389/fphy.2018.00043.
Zheng, Huihuo, Changlani, Hitesh J., Williams, Kiel T., Busemeyer, Brian, & Wagner, Lucas K. From Real Materials to Model Hamiltonians With Density Matrix Downfolding. Switzerland. doi:10.3389/fphy.2018.00043.
Zheng, Huihuo, Changlani, Hitesh J., Williams, Kiel T., Busemeyer, Brian, and Wagner, Lucas K. Fri . "From Real Materials to Model Hamiltonians With Density Matrix Downfolding". Switzerland. doi:10.3389/fphy.2018.00043.
title = {From Real Materials to Model Hamiltonians With Density Matrix Downfolding},
author = {Zheng, Huihuo and Changlani, Hitesh J. and Williams, Kiel T. and Busemeyer, Brian and Wagner, Lucas K.},
abstractNote = {},
doi = {10.3389/fphy.2018.00043},
journal = {Frontiers in Physics},
number = ,
volume = 6,
place = {Switzerland},
year = {2018},
month = {5}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.3389/fphy.2018.00043

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Is Graphene in Vacuum an Insulator?
journal, January 2009

Calculation of Coulomb-interaction parameters for La 2 CuO 4 using a constrained-density-functional approach
journal, May 1989

  • Hybertsen, Mark S.; Schlüter, Michael; Christensen, Niels E.
  • Physical Review B, Vol. 39, Issue 13
  • DOI: 10.1103/PhysRevB.39.9028

Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
journal, November 2004

The Jackknife Estimate of Variance
journal, May 1981

Renormalization from density-functional theory to strong-coupling models for electronic states in Cu-O materials
journal, June 1990

The renormalization group: Critical phenomena and the Kondo problem
journal, October 1975

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

A study of the magnetic properties in the Hubbard model on the honeycomb lattice by variational cluster approximation
journal, September 2016

Some results from quantum monte carlo studies of the 2D Hubbard model
journal, April 1994

  • Scalapino, D. J.
  • Journal of Low Temperature Physics, Vol. 95, Issue 1-2
  • DOI: 10.1007/BF00754933

Strong electronic correlation in the hydrogen chain: A variational Monte Carlo study
journal, December 2011

Approximating strongly correlated wave functions with correlator product states
journal, December 2009

Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling
journal, August 2016

  • Holmes, Adam A.; Tubman, Norm M.; Umrigar, C. J.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 8
  • DOI: 10.1021/acs.jctc.6b00407

Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions
journal, August 2015

  • Changlani, Hitesh J.; Zheng, Huihuo; Wagner, Lucas K.
  • The Journal of Chemical Physics, Vol. 143, Issue 10
  • DOI: 10.1063/1.4927664

Quantum Monte Carlo with directed loops
journal, October 2002

Semistochastic Projector Monte Carlo Method
journal, December 2012

Importance of σ Bonding Electrons for the Accurate Description of Electron Correlation in Graphene
journal, October 2017

Band-Structure Trend in Hole-Doped Cuprates and Correlation with T c max
journal, July 2001

Monte Carlo simulation of the tight-binding model of graphene with partially screened Coulomb interactions
journal, May 2014

Many-body interactions in quasi-freestanding graphene
journal, June 2011

  • Siegel, D. A.; Park, C.-H.; Hwang, C.
  • Proceedings of the National Academy of Sciences, Vol. 108, Issue 28, p. 11365-11369
  • DOI: 10.1073/pnas.1100242108

Janus-Faced Influence of Hund’s Rule Coupling in Strongly Correlated Materials
journal, December 2011

Kinetic exchange interaction in a narrow S-band
journal, May 1977

Density matrix formulation for quantum renormalization groups
journal, November 1992

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

Effective Hamiltonian for the superconducting Cu oxides
journal, March 1988

Theory of high- T c superconductivity in oxides
journal, June 1987

The electronic properties of graphene
journal, January 2009

  • Castro Neto, A. H.; Guinea, F.; Peres, N. M. R.
  • Reviews of Modern Physics, Vol. 81, Issue 1, p. 109-162
  • DOI: 10.1103/RevModPhys.81.109

Ground-state correlations of quantum antiferromagnets: A Green-function Monte Carlo study
journal, March 1990

Optimal Hubbard Models for Materials with Nonlocal Coulomb Interactions: Graphene, Silicene, and Benzene
journal, July 2013

Numerical canonical transformation approach to quantum many-body problems
journal, October 2002

  • White, Steven R.
  • The Journal of Chemical Physics, Vol. 117, Issue 16
  • DOI: 10.1063/1.1508370

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

Critical exponents of the semimetal-insulator transition in graphene: A Monte Carlo study
journal, June 2009

Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of Ca 2 CuO 3
journal, July 2014

Exact Double Counting in Combining the Dynamical Mean Field Theory and the Density Functional Theory
journal, November 2015

Worm algorithm and diagrammatic Monte Carlo: A new approach to continuous-space path integral Monte Carlo simulations
journal, September 2006

Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
journal, January 2009

  • Booth, George H.; Thom, Alex J. W.; Alavi, Ali
  • The Journal of Chemical Physics, Vol. 131, Issue 5
  • DOI: 10.1063/1.3193710

Stochastic diagonalization
journal, August 1993

Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts
journal, October 2013

  • Knizia, Gerald
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 11
  • DOI: 10.1021/ct400687b

A deterministic alternative to the full configuration interaction quantum Monte Carlo method
journal, July 2016

  • Tubman, Norm M.; Lee, Joonho; Takeshita, Tyler Y.
  • The Journal of Chemical Physics, Vol. 145, Issue 4
  • DOI: 10.1063/1.4955109

Crystal and Electronic Structure of FeSe at High Pressure and Low Temperature
journal, October 2010

  • Kumar, Ravhi S.; Zhang, Yi; Sinogeikin, Stanislav
  • The Journal of Physical Chemistry B, Vol. 114, Issue 39
  • DOI: 10.1021/jp1060446

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

Possible highT c superconductivity in the Ba?La?Cu?O system
journal, June 1986

  • Bednorz, J. G.; M�ller, K. A.
  • Zeitschrift f�r Physik B Condensed Matter, Vol. 64, Issue 2
  • DOI: 10.1007/BF01303701

Competing collinear magnetic structures in superconducting FeSe by first-principles quantum Monte Carlo calculations
journal, July 2016

Canonical transformation theory for multireference problems
journal, May 2006

  • Yanai, Takeshi; Chan, Garnet Kin-Lic
  • The Journal of Chemical Physics, Vol. 124, Issue 19
  • DOI: 10.1063/1.2196410

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

Correlated electrons in high-temperature superconductors
journal, July 1994

Hund’s coupling and its key role in tuning multiorbital correlations
journal, May 2011

Nonstochastic algorithms for Jastrow-Slater and correlator product state wave functions
journal, November 2011

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

Efficient Heat-Bath Sampling in Fock Space
journal, March 2016

  • Holmes, Adam A.; Changlani, Hitesh J.; Umrigar, C. J.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 4
  • DOI: 10.1021/acs.jctc.5b01170

Emergent Spin Excitations in a Bethe Lattice at Percolation
journal, October 2013

Strong Correlations from Hund’s Coupling
journal, April 2013

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

Towards an exact description of electronic wavefunctions in real solids
journal, December 2012

  • Booth, George H.; Grüneis, Andreas; Kresse, Georg
  • Nature, Vol. 493, Issue 7432
  • DOI: 10.1038/nature11770

Matching pursuits with time-frequency dictionaries
journal, January 1993

  • Mallat, S. G.
  • IEEE Transactions on Signal Processing, Vol. 41, Issue 12
  • DOI: 10.1109/78.258082

First-principles determination of Heisenberg Hamiltonian parameters for the spin- 1 2 kagome antiferromagnet ZnCu 3 (OH) 6 Cl 2
journal, August 2013

Doping a Mott insulator: Physics of high-temperature superconductivity
journal, January 2006

  • Lee, Patrick A.; Nagaosa, Naoto; Wen, Xiao-Gang
  • Reviews of Modern Physics, Vol. 78, Issue 1
  • DOI: 10.1103/RevModPhys.78.17

Types of single particle symmetry breaking in transition metal oxides due to electron correlation
journal, March 2013

  • Wagner, Lucas K.
  • The Journal of Chemical Physics, Vol. 138, Issue 9
  • DOI: 10.1063/1.4793531

Muffin-tin orbitals of arbitrary order
journal, December 2000

Inverse statistical problems: from the inverse Ising problem to data science
journal, June 2017

Electron-Electron Interactions in Graphene: Current Status and Perspectives
journal, July 2012