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Title: Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals

We present a code implementing the linearized self-consistent quasiparticle GW method (QSGW) in the LAPW basis. Our approach is based on the linearization of the self-energy around zero frequency which differs it from the existing implementations of the QSGW method. The linearization allows us to use Matsubara frequencies instead of working on the real axis. This results in efficiency gains by switching to the imaginary time representation in the same way as in the space time method. The all electron LAPW basis set eliminates the need for pseudopotentials. We discuss the advantages of our approach, such as its N 3 scaling with the system size N, as well as its shortcomings. We apply our approach to study the electronic properties of selected semiconductors, insulators, and simple metals and show that our code produces the results very close to the previously published QSGW data. Our implementation is a good platform for further many body diagrammatic resummations such as the vertex-corrected GW approach and the GW+DMFT method.
Authors:
ORCiD logo [1] ;  [1] ;  [2]
  1. Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy
  2. Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy; Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
Report Number(s):
BNL-114427-2017-JA
Journal ID: ISSN 0010-4655; R&D Project: PM051; KC02013010; TRN: US1800324
Grant/Contract Number:
SC0012704
Type:
Accepted Manuscript
Journal Name:
Computer Physics Communications
Additional Journal Information:
Journal Volume: 219; Journal Issue: C; Journal ID: ISSN 0010-4655
Publisher:
Elsevier
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; GW; quasiparticle approximation
OSTI Identifier:
1412665