Projected density matrix embedding theory with applications to the two-dimensional Hubbard model
Abstract
Density matrix embedding theory (DMET) is a quantum embedding theory for strongly correlated systems. From a computational perspective, one bottleneck in DMET is the optimization of the correlation potential to achieve self-consistency, especially for heterogeneous systems of large size. We introduce a new approach, called projected DMET (p-DMET), which achieves self-consistency without needing to optimize the correlation potential. We demonstrate the performance of p-DMET on the two-dimensional Hubbard model.
- Authors:
-
- Univ. of California, Berkeley, CA (United States)
- California Inst. of Technology (CalTech), Pasadena, CA (United States)
- Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC); US Air Force Office of Scientific Research (AFOSR); National Science Foundation (NSF)
- OSTI Identifier:
- 1572045
- Alternate Identifier(s):
- OSTI ID: 1549983
- Grant/Contract Number:
- AC02-05CH11231; SC0017867; CAMERA
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 151; Journal Issue: 6; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Wu, Xiaojie, Cui, Zhi-Hao, Tong, Yu, Lindsey, Michael, Chan, Garnet Kin-Lic, and Lin, Lin. Projected density matrix embedding theory with applications to the two-dimensional Hubbard model. United States: N. p., 2019.
Web. doi:10.1063/1.5108818.
Wu, Xiaojie, Cui, Zhi-Hao, Tong, Yu, Lindsey, Michael, Chan, Garnet Kin-Lic, & Lin, Lin. Projected density matrix embedding theory with applications to the two-dimensional Hubbard model. United States. https://doi.org/10.1063/1.5108818
Wu, Xiaojie, Cui, Zhi-Hao, Tong, Yu, Lindsey, Michael, Chan, Garnet Kin-Lic, and Lin, Lin. Fri .
"Projected density matrix embedding theory with applications to the two-dimensional Hubbard model". United States. https://doi.org/10.1063/1.5108818. https://www.osti.gov/servlets/purl/1572045.
@article{osti_1572045,
title = {Projected density matrix embedding theory with applications to the two-dimensional Hubbard model},
author = {Wu, Xiaojie and Cui, Zhi-Hao and Tong, Yu and Lindsey, Michael and Chan, Garnet Kin-Lic and Lin, Lin},
abstractNote = {Density matrix embedding theory (DMET) is a quantum embedding theory for strongly correlated systems. From a computational perspective, one bottleneck in DMET is the optimization of the correlation potential to achieve self-consistency, especially for heterogeneous systems of large size. We introduce a new approach, called projected DMET (p-DMET), which achieves self-consistency without needing to optimize the correlation potential. We demonstrate the performance of p-DMET on the two-dimensional Hubbard model.},
doi = {10.1063/1.5108818},
journal = {Journal of Chemical Physics},
number = 6,
volume = 151,
place = {United States},
year = {2019},
month = {8}
}
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Works referenced in this record:
Passing the one-billion limit in full configuration-interaction (FCI) calculations
journal, June 1990
- Olsen, Jeppe; Jørgensen, Poul; Simons, Jack
- Chemical Physics Letters, Vol. 169, Issue 6
An algorithm for large scale density matrix renormalization group calculations
journal, February 2004
- Chan, Garnet Kin-Lic
- The Journal of Chemical Physics, Vol. 120, Issue 7
Convergence acceleration of iterative sequences. the case of scf iteration
journal, July 1980
- Pulay, Péter
- Chemical Physics Letters, Vol. 73, Issue 2
Quantum Embedding Theories
journal, November 2016
- Sun, Qiming; Chan, Garnet Kin-Lic
- Accounts of Chemical Research, Vol. 49, Issue 12
P y SCF: the Python-based simulations of chemistry framework : The PySCF program
journal, September 2017
- Sun, Qiming; Berkelbach, Timothy C.; Blunt, Nick S.
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1
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
Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group
journal, March 2002
- Chan, Garnet Kin-Lic; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 116, Issue 11
The ab-initio density matrix renormalization group in practice
journal, January 2015
- Olivares-Amaya, Roberto; Hu, Weifeng; Nakatani, Naoki
- The Journal of Chemical Physics, Vol. 142, Issue 3
A new determinant-based full configuration interaction method
journal, November 1984
- Knowles, P. J.; Handy, N. C.
- Chemical Physics Letters, Vol. 111, Issue 4-5
Intermediate and spin-liquid phase of the half-filled honeycomb Hubbard model
journal, April 2014
- Chen, Qiaoni; Booth, George H.; Sharma, Sandeep
- Physical Review B, Vol. 89, 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
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
Density matrix embedding from broken symmetry lattice mean fields
journal, January 2014
- Bulik, Ireneusz W.; Scuseria, Gustavo E.; Dukelsky, Jorge
- Physical Review B, Vol. 89, Issue 3
Block product density matrix embedding theory for strongly correlated spin systems
journal, May 2017
- Gunst, Klaas; Wouters, Sebastian; De Baerdemacker, Stijn
- Physical Review B, Vol. 95, Issue 19
Density matrix embedding in an antisymmetrized geminal power bath
journal, July 2015
- Tsuchimochi, Takashi; Welborn, Matthew; Van Voorhis, Troy
- The Journal of Chemical Physics, Vol. 143, Issue 2
Spin-adapted density matrix renormalization group algorithms for quantum chemistry
journal, March 2012
- Sharma, Sandeep; Chan, Garnet Kin-Lic
- The Journal of Chemical Physics, Vol. 136, Issue 12
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
Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?
journal, February 2018
- Pham, Hung Q.; Bernales, Varinia; Gagliardi, Laura
- Journal of Chemical Theory and Computation, Vol. 14, Issue 4
Ground-state energy and spin gap of spin- Kagomé-Heisenberg antiferromagnetic clusters: Large-scale exact diagonalization results
journal, June 2011
- Läuchli, Andreas M.; Sudan, Julien; Sørensen, Erik S.
- Physical Review B, Vol. 83, Issue 21
Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations
journal, November 2017
- Vogiatzis, Konstantinos D.; Ma, Dongxia; Olsen, Jeppe
- The Journal of Chemical Physics, Vol. 147, Issue 18
Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems
journal, November 2010
- Imada, Masatoshi; Miyake, Takashi
- Journal of the Physical Society of Japan, Vol. 79, Issue 11
Projected Commutator DIIS Method for Accelerating Hybrid Functional Electronic Structure Calculations
journal, October 2017
- Hu, Wei; Lin, Lin; Yang, Chao
- Journal of Chemical Theory and Computation, Vol. 13, Issue 11
Ground-state phase diagram of the square lattice Hubbard model from density matrix embedding theory
journal, January 2016
- Zheng, Bo-Xiao; Chan, Garnet Kin-Lic
- Physical Review B, Vol. 93, Issue 3
Cluster density matrix embedding theory for quantum spin systems
journal, May 2015
- Fan, Zhuo; Jie, Quan-lin
- Physical Review B, Vol. 91, Issue 19
Numerical solution of the d =∞ Hubbard model: Evidence for a Mott transition
journal, August 1992
- Georges, Antoine; Krauth, Werner
- Physical Review Letters, Vol. 69, Issue 8
The Density Matrix Renormalization Group in Quantum Chemistry
journal, May 2011
- Chan, Garnet Kin-Lic; Sharma, Sandeep
- Annual Review of Physical Chemistry, Vol. 62, Issue 1
Density-matrix algorithms for quantum renormalization groups
journal, October 1993
- White, Steven R.
- Physical Review B, Vol. 48, Issue 14
Cluster size convergence of the density matrix embedding theory and its dynamical cluster formulation: A study with an auxiliary-field quantum Monte Carlo solver
journal, January 2017
- Zheng, Bo-Xiao; Kretchmer, Joshua S.; Shi, Hao
- Physical Review B, Vol. 95, Issue 4
Correlated Lattice Fermions in Dimensions
journal, January 1989
- Metzner, Walter; Vollhardt, Dieter
- Physical Review Letters, Vol. 62, Issue 3
Density matrix formulation for quantum renormalization groups
journal, November 1992
- White, Steven R.
- Physical Review Letters, Vol. 69, Issue 19
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
Exact diagonalization of quantum-spin models
journal, October 1990
- Lin, H. Q.
- Physical Review B, Vol. 42, Issue 10
Dynamical mean-field theory, density-matrix embedding theory, and rotationally invariant slave bosons: A unified perspective
journal, December 2017
- Ayral, Thomas; Lee, Tsung-Han; Kotliar, Gabriel
- Physical Review B, Vol. 96, Issue 23
A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry
journal, May 2016
- Wouters, Sebastian; Jiménez-Hoyos, Carlos A.; Sun, Qiming
- Journal of Chemical Theory and Computation, Vol. 12, Issue 6
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
Correlated Lattice Fermions in Dimensions
journal, February 1989
- Metzner, Walter; Vollhardt, Dieter
- Physical Review Letters, Vol. 62, Issue 9
The intermediate and spin-liquid phase of the half-filled honeycomb Hubbard model
text, January 2014
- Chen, Qiaoni; Booth, George H.; Sharma, Sandeep
- arXiv
A spin-adapted Density Matrix Renormalization Group algorithm for quantum chemistry
text, January 2014
- Sharma, Sandeep; Chan, Garnet Kin-Lic
- arXiv
Ground-state phase diagram of the square lattice Hubbard model from density matrix embedding theory
text, January 2015
- Zheng, Bo-Xiao; Chan, Garnet Kin-Lic
- arXiv
A practical guide to density matrix embedding theory in quantum chemistry
text, January 2016
- Wouters, Sebastian; Jiménez-Hoyos, Carlos A.; Sun, Qiming
- arXiv
Stripe order in the underdoped region of the two-dimensional Hubbard model
text, January 2017
- Zheng, Bo-Xiao; Chung, Chia-Min; Corboz, Philippe
- arXiv
Block product density matrix embedding theory for strongly correlated spin systems
text, January 2017
- Gunst, Klaas; Wouters, Sebastian; De Baerdemacker, Stijn
- arXiv
Dynamical Mean Field Theory, Density-Matrix Embedding Theory and Rotationally Invariant Slave Bosons: a Unified Perspective
text, January 2017
- Ayral, Thomas; Lee, Tsung-Han; Kotliar, Gabriel
- arXiv
Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?
text, January 2017
- Pham, Hung Q.; Bernales, Varinia; Gagliardi, Laura
- arXiv
Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.