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

Journal Article · · Computer Physics Communications
 [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)
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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 N3 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.
Research Organization:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
SC0012704
OSTI ID:
1412665
Alternate ID(s):
OSTI ID: 1550308
Report Number(s):
BNL--114427-2017-JA; KC02013010
Journal Information:
Computer Physics Communications, Journal Name: Computer Physics Communications Journal Issue: C Vol. 219; ISSN 0010-4655
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

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Cited By (4)

Ground state properties of 3d metals from self-consistent GW approach journal October 2017
Correlated materials design: prospects and challenges journal December 2018
Ground state properties of 3d metals from self-consistent GW approach text January 2017
Correlated materials design: prospects and challenges text January 2018

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
GW
quasiparticle approximation