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

Kutepov, A. L.; Oudovenko, V. S.; Kotliar, G.

doi:10.1016/j.cpc.2017.06.012

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

Journal Article · Fri Jun 23 00:00:00 EDT 2017 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2017.06.012· OSTI ID:1412665

^[1]; Oudovenko, V. S. ^[1]; Kotliar, G. ^[2]

Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy
Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy; Brookhaven National Lab. (BNL), Upton, NY (United States)

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.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012704

OSTI ID:: 1412665

Alternate ID(s):: OSTI ID: 1550308

Report Number(s):: BNL-114427-2017-JA; R&D Project: PM051; KC02013010; TRN: US1800324

Journal Information:: Computer Physics Communications, Vol. 219, Issue C; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 22 works

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Ground state properties of 3d metals from self-consistent GW approach Kutepov, Andrey L. arXiv https://doi.org/10.48550/arxiv.1707.01995	text	January 2017
Ground state properties of 3d metals from self-consistent GW approach Kutepov, Andrey L. Journal of Physics: Condensed Matter, Vol. 29, Issue 46 https://doi.org/10.1088/1361-648x/aa91b6	journal	October 2017
Correlated materials design: prospects and challenges Adler, Ran; Kang, Chang-Jong; Yee, Chuck-Hou Reports on Progress in Physics, Vol. 82, Issue 1 https://doi.org/10.1088/1361-6633/aadca4	journal	December 2018
Correlated materials design: prospects and challenges Adler, Ran; Kang, Chang-Jong; Yee, Chuck-Hou arXiv https://doi.org/10.48550/arxiv.1807.00398	text	January 2018

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