Projected density matrix embedding theory with applications to the two-dimensional Hubbard model

Wu, Xiaojie; Cui, Zhi-Hao; Tong, Yu; Lindsey, Michael; Chan, Garnet Kin-Lic; Lin, Lin

doi:10.1063/1.5108818

Title: Projected density matrix embedding theory with applications to the two-dimensional Hubbard model

Journal Article · Fri Aug 09 00:00:00 EDT 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5108818· OSTI ID:1572045

Wu, Xiaojie ^[1]; Cui, Zhi-Hao ^[2]; Tong, Yu ^[1]; Lindsey, Michael ^[1]; Chan, Garnet Kin-Lic ^[2];

^[3]

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)

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC); US Air Force Office of Scientific Research (AFOSR); National Science Foundation (NSF)

Grant/Contract Number:: AC02-05CH11231; SC0017867; CAMERA

OSTI ID:: 1572045

Alternate ID(s):: OSTI ID: 1549983

Journal Information:: Journal of Chemical Physics, Vol. 151, Issue 6; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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