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Title: 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:
 [1];  [2];  [1];  [1];  [2]; ORCiD logo [3]
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  1. Univ. of California, Berkeley, CA (United States)
  2. California Inst. of Technology (CalTech), Pasadena, CA (United States)
  3. 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.
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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. doi:10.1063/1.5108818.
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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. doi:10.1063/1.5108818.
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@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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Journal Article:
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This content will become publicly available on August 9, 2020
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DOI:  10.1063/1.5108818
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Works referenced in this record:

Passing the one-billion limit in full configuration-interaction (FCI) calculations
journal, June 1990

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
  • DOI: 10.1063/1.1638734

Convergence acceleration of iterative sequences. the case of scf iteration
journal, July 1980

Quantum Embedding Theories
journal, November 2016

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
  • DOI: 10.1002/wcms.1340

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

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
  • DOI: 10.1063/1.1449459

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
  • DOI: 10.1063/1.4905329

A new determinant-based full configuration interaction method
journal, November 1984

Block product density matrix embedding theory for strongly correlated spin systems
journal, May 2017

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
  • DOI: 10.1063/1.4926650

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
  • DOI: 10.1063/1.3695642

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
  • DOI: 10.1021/acs.jctc.7b01248

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
  • DOI: 10.1063/1.4989858

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
  • DOI: 10.1021/acs.jctc.7b00892

Cluster density matrix embedding theory for quantum spin systems
journal, May 2015

The Density Matrix Renormalization Group in Quantum Chemistry
journal, May 2011

Stripe order in the underdoped region of the two-dimensional Hubbard model
journal, November 2017

Exact diagonalization of quantum-spin models
journal, October 1990

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
  • DOI: 10.1021/acs.jctc.6b00316
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