From Real Materials to Model Hamiltonians With Density Matrix Downfolding
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1436887
- 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
- Publisher:
- Frontiers Media SA
- Country of Publication:
- Switzerland
- Language:
- English
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. https://doi.org/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. https://doi.org/10.3389/fphy.2018.00043.
@article{osti_1436887,
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 = {Fri May 11 00:00:00 EDT 2018},
month = {Fri May 11 00:00:00 EDT 2018}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.3389/fphy.2018.00043
https://doi.org/10.3389/fphy.2018.00043
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 15 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
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
Is Graphene in Vacuum an Insulator?
journal, January 2009
- Drut, Joaquín E.; Lähde, Timo A.
- Physical Review Letters, Vol. 102, Issue 2
Effect of electron correlation on the electronic structure and spin-lattice coupling of high- cuprates: Quantum Monte Carlo calculations
journal, September 2014
- Wagner, Lucas K.; Abbamonte, Peter
- Physical Review B, Vol. 90, Issue 12
Calculation of Coulomb-interaction parameters for using a constrained-density-functional approach
journal, May 1989
- Hybertsen, Mark S.; Schlüter, Michael; Christensen, Niels E.
- Physical Review B, Vol. 39, Issue 13
Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
journal, November 2004
- Aryasetiawan, F.; Imada, M.; Georges, A.
- Physical Review B, Vol. 70, Issue 19
The Jackknife Estimate of Variance
journal, May 1981
- Efron, B.; Stein, C.
- The Annals of Statistics, Vol. 9, Issue 3
Renormalization from density-functional theory to strong-coupling models for electronic states in Cu-O materials
journal, June 1990
- Hybertsen, Mark S.; Stechel, E. B.; Schluter, M.
- Physical Review B, Vol. 41, Issue 16
The renormalization group: Critical phenomena and the Kondo problem
journal, October 1975
- Wilson, Kenneth G.
- Reviews of Modern Physics, Vol. 47, Issue 4
Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory
journal, November 2012
- Knizia, Gerald; Chan, Garnet Kin-Lic
- Physical Review Letters, Vol. 109, Issue 18
A study of the magnetic properties in the Hubbard model on the honeycomb lattice by variational cluster approximation
journal, September 2016
- Yamada, Atsushi
- International Journal of Modern Physics B, Vol. 30, Issue 23
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
Strong electronic correlation in the hydrogen chain: A variational Monte Carlo study
journal, December 2011
- Stella, Lorenzo; Attaccalite, Claudio; Sorella, Sandro
- Physical Review B, Vol. 84, Issue 24
Approximating strongly correlated wave functions with correlator product states
journal, December 2009
- Changlani, Hitesh J.; Kinder, Jesse M.; Umrigar, C. J.
- Physical Review B, Vol. 80, Issue 24
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
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
Quantum Monte Carlo with directed loops
journal, October 2002
- Syljuåsen, Olav F.; Sandvik, Anders W.
- Physical Review E, Vol. 66, Issue 4
Semistochastic Projector Monte Carlo Method
journal, December 2012
- Petruzielo, F. R.; Holmes, A. A.; Changlani, Hitesh J.
- Physical Review Letters, Vol. 109, Issue 23
Combined density functional and dynamical cluster quantum Monte Carlo calculations of the three-band Hubbard model for hole-doped cuprate superconductors
journal, July 2008
- Kent, P. R. C.; Saha-Dasgupta, T.; Jepsen, O.
- Physical Review B, Vol. 78, Issue 3
Importance of Bonding Electrons for the Accurate Description of Electron Correlation in Graphene
journal, October 2017
- Zheng, Huihuo; Gan, Yu; Abbamonte, Peter
- Physical Review Letters, Vol. 119, Issue 16
Band-Structure Trend in Hole-Doped Cuprates and Correlation with
journal, July 2001
- Pavarini, E.; Dasgupta, I.; Saha-Dasgupta, T.
- Physical Review Letters, Vol. 87, Issue 4
Monte Carlo simulation of the tight-binding model of graphene with partially screened Coulomb interactions
journal, May 2014
- Smith, Dominik; von Smekal, Lorenz
- Physical Review B, Vol. 89, Issue 19
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
Janus-Faced Influence of Hund’s Rule Coupling in Strongly Correlated Materials
journal, December 2011
- de’ Medici, Luca; Mravlje, Jernej; Georges, Antoine
- Physical Review Letters, Vol. 107, Issue 25
Kinetic exchange interaction in a narrow S-band
journal, May 1977
- Chao, K. A.; Spalek, J.; Oles, A. M.
- Journal of Physics C: Solid State Physics, Vol. 10, Issue 10
Density matrix formulation for quantum renormalization groups
journal, November 1992
- White, Steven R.
- Physical Review Letters, Vol. 69, Issue 19
Electronic structure calculations with dynamical mean-field theory
journal, August 2006
- Kotliar, G.; Savrasov, S. Y.; Haule, K.
- Reviews of Modern Physics, Vol. 78, Issue 3
Effective Hamiltonian for the superconducting Cu oxides
journal, March 1988
- Zhang, F. C.; Rice, T. M.
- Physical Review B, Vol. 37, Issue 7
Theory of high- superconductivity in oxides
journal, June 1987
- Emery, V. J.
- Physical Review Letters, Vol. 58, Issue 26
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
Ground-state correlations of quantum antiferromagnets: A Green-function Monte Carlo study
journal, March 1990
- Trivedi, Nandini; Ceperley, D. M.
- Physical Review B, Vol. 41, Issue 7
Optimal Hubbard Models for Materials with Nonlocal Coulomb Interactions: Graphene, Silicene, and Benzene
journal, July 2013
- Schüler, M.; Rösner, M.; Wehling, T. O.
- Physical Review Letters, Vol. 111, Issue 3
Construction of localized wave functions for a disordered optical lattice and analysis of the resulting Hubbard model parameters
journal, January 2010
- Zhou, S. Q.; Ceperley, D. M.
- Physical Review A, Vol. 81, Issue 1
Numerical canonical transformation approach to quantum many-body problems
journal, October 2002
- White, Steven R.
- The Journal of Chemical Physics, Vol. 117, Issue 16
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
Critical exponents of the semimetal-insulator transition in graphene: A Monte Carlo study
journal, June 2009
- Drut, Joaquín E.; Lähde, Timo A.
- Physical Review B, Vol. 79, Issue 24
Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of
journal, July 2014
- Foyevtsova, Kateryna; Krogel, Jaron T.; Kim, Jeongnim
- Physical Review X, Vol. 4, Issue 3
Exact Double Counting in Combining the Dynamical Mean Field Theory and the Density Functional Theory
journal, November 2015
- Haule, Kristjan
- Physical Review Letters, Vol. 115, Issue 19
Worm algorithm and diagrammatic Monte Carlo: A new approach to continuous-space path integral Monte Carlo simulations
journal, September 2006
- Boninsegni, M.; Prokof’ev, N. V.; Svistunov, B. V.
- Physical Review E, Vol. 74, Issue 3
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
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
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
Stochastic determination of effective Hamiltonian for the full configuration interaction solution of quasi-degenerate electronic states
journal, April 2013
- Ten-no, Seiichiro
- The Journal of Chemical Physics, Vol. 138, Issue 16
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
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
Canonical transformation theory for multireference problems
journal, May 2006
- Yanai, Takeshi; Chan, Garnet Kin-Lic
- The Journal of Chemical Physics, Vol. 124, Issue 19
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
- Motta, Mario; Ceperley, David M.; Chan, Garnet Kin-Lic
- Physical Review X, Vol. 7, Issue 3
Correlated electrons in high-temperature superconductors
journal, July 1994
- Dagotto, Elbio
- Reviews of Modern Physics, Vol. 66, Issue 3
Hund’s coupling and its key role in tuning multiorbital correlations
journal, May 2011
- de’ Medici, Luca
- Physical Review B, Vol. 83, Issue 20
Nonstochastic algorithms for Jastrow-Slater and correlator product state wave functions
journal, November 2011
- Neuscamman, Eric; Changlani, Hitesh; Kinder, Jesse
- Physical Review B, Vol. 84, Issue 20
Electron Correlation and Ferromagnetism of Transition Metals
journal, September 1963
- Kanamori, Junjiro
- Progress of Theoretical Physics, Vol. 30, Issue 3
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
Emergent Spin Excitations in a Bethe Lattice at Percolation
journal, October 2013
- Changlani, Hitesh J.; Ghosh, Shivam; Pujari, Sumiran
- Physical Review Letters, Vol. 111, Issue 15
Strong Correlations from Hund’s Coupling
journal, April 2013
- Georges, Antoine; Medici, Luca de'; Mravlje, Jernej
- Annual Review of Condensed Matter Physics, Vol. 4, Issue 1
Computation of the Correlated Metal-Insulator Transition in Vanadium Dioxide from First Principles
journal, April 2015
- Zheng, Huihuo; Wagner, Lucas K.
- Physical Review Letters, Vol. 114, Issue 17
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
Matching pursuits with time-frequency dictionaries
journal, January 1993
- Mallat, S. G.
- IEEE Transactions on Signal Processing, Vol. 41, Issue 12
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
First-principles determination of Heisenberg Hamiltonian parameters for the spin- kagome antiferromagnet ZnCu (OH) Cl
journal, August 2013
- Jeschke, Harald O.; Salvat-Pujol, Francesc; Valentí, Roser
- Physical Review B, Vol. 88, Issue 7
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
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
Muffin-tin orbitals of arbitrary order
journal, December 2000
- Andersen, O. K.; Saha-Dasgupta, T.
- Physical Review B, Vol. 62, Issue 24
Inverse statistical problems: from the inverse Ising problem to data science
journal, June 2017
- Nguyen, H. Chau; Zecchina, Riccardo; Berg, Johannes
- Advances in Physics, Vol. 66, Issue 3
Electron-Electron Interactions in Graphene: Current Status and Perspectives
journal, July 2012
- Kotov, Valeri N.; Uchoa, Bruno; Pereira, Vitor M.
- Reviews of Modern Physics, Vol. 84, Issue 3