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Testing self-energy embedding theory in combination with GW

Journal Article · · Physical Review. B
 [1];  [2];  [2];  [2];  [3]
  1. Univ. of Michigan, Ann Arbor, MI (United States); University of Michigan
  2. Univ. of Michigan, Ann Arbor, MI (United States)
  3. Univ. of Michigan, Ann Arbor, MI (United States); Ho Chi Minh City Institute of Physics (Vietnam)
+ Show Author Affiliations

In this work, we present a theoretical framework and implementation details for self-energy embedding theory (SEET) with the GW approximation for the treatment of weakly correlated degrees of freedom and configuration interactions solver for handing the strongly correlated degrees. On a series of molecular examples, for which the exact results are known within a given basis, we demonstrate that SEET(CI/GW) is a systematically improvable and well controlled method capable of giving accurate results and well behaved causal self-energies and Green's functions. We compare the theoretical framework of SEET(CI/GW) to that of GW+DMFT and comment on differences between these to approaches that aim to treat both strongly and weakly correlated simultaneously.

Research Organization:
Univ. of Michigan, Ann Arbor, MI (United States)
Sponsoring Organization:
USDOE; National Science Foundation (NSF)
Grant/Contract Number:
SC0010381
OSTI ID:
1843758
Alternate ID(s):
OSTI ID: 1540715
OSTI ID: 1398159
Journal Information:
Physical Review. B, Journal Name: Physical Review. B Journal Issue: 15 Vol. 96; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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Cited By (7)

Sparse sampling approach to efficient ab initio calculations at finite temperature journal January 2020
Multiple impurities and combined local density approximations in site-occupation embedding theory journal November 2018
Projected site-occupation embedding theory journal July 2019
Density functional theory plus dynamical mean-field theory with natural atomic orbital projectors journal September 2019
Charge ordering and nonlocal correlations in the doped extended Hubbard model journal March 2018
Site-occupation embedding theory using Bethe ansatz local density approximations journal June 2018
Charge ordering and non-local correlations in the doped extended Hubbard model text January 2018

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY