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

Abstract

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.

Authors:

^[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)

Publication Date:: Fri Jun 23 00:00:00 EDT 2017

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

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

OSTI Identifier:: 1412665

Alternate Identifier(s):: OSTI ID: 1550308

Report Number(s):: BNL-114427-2017-JA
Journal ID: ISSN 0010-4655; R&D Project: PM051; KC02013010; TRN: US1800324

Grant/Contract Number:: SC0012704

Resource Type:: Accepted Manuscript

Journal Name:: Computer Physics Communications

Additional Journal Information:: Journal Volume: 219; Journal Issue: C; Journal ID: ISSN 0010-4655

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; GW; quasiparticle approximation

Citation Formats


                    Kutepov, A. L., Oudovenko, V. S., and Kotliar, G. Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals.  United States: N. p., 2017. 
Web.  doi:10.1016/j.cpc.2017.06.012.

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                    Kutepov, A. L., Oudovenko, V. S., & Kotliar, G. Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals.  United States.  https://doi.org/10.1016/j.cpc.2017.06.012

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                    Kutepov, A. L., Oudovenko, V. S., and Kotliar, G. Fri .  
"Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals".  United States.  https://doi.org/10.1016/j.cpc.2017.06.012.  https://www.osti.gov/servlets/purl/1412665.

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@article{osti_1412665,

  title        = {Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals},

  author       = {Kutepov, A. L. and Oudovenko, V. S. and Kotliar, G.},

  abstractNote = {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.},

  doi          = {10.1016/j.cpc.2017.06.012},

  journal      = {Computer Physics Communications},

  number       = C,

  volume       = 219,

  place        = {United States},

  year         = {Fri Jun 23 00:00:00 EDT 2017},

  month        = {Fri Jun 23 00:00:00 EDT 2017}

}

Copy to clipboard

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Computer Physics Communications, Vol. 183, Issue 6
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BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
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Deslippe, Jack
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Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections
journal, December 2007

Shishkin, M.; Marsman, M.; Kresse, G.
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All-electron self-consistent $G W$ in the Matsubara-time domain: Implementation and benchmarks of semiconductors and insulators
journal, March 2016

Chu, Iek-Heng; Trinastic, Jonathan P.; Wang, Yun-Peng
Physical Review B, Vol. 93, Issue 12
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BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
dataset, January 2019

Deslippe, Jack
Mendeley
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Quasiparticle self-consistent $G W$ method: A basis for the independent-particle approximation
journal, October 2007

Kotani, Takao; van Schilfgaarde, Mark; Faleev, Sergey V.
Physical Review B, Vol. 76, Issue 16
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Electronic structure of Na, K, Si, and LiF from self-consistent solution of Hedin's equations including vertex corrections
journal, October 2016

Kutepov, Andrey L.
Physical Review B, Vol. 94, Issue 15
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journal, June 1987

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Large Scale GW Calculations
journal, May 2015

Govoni, Marco; Galli, Giulia
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Electronic structure of Pu and Am metals by self-consistent relativistic $G W$ method
journal, April 2012

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Works referencing / citing this record:

Ground state properties of 3d metals from self-consistent GW approach
text, January 2017

Kutepov, Andrey L.
arXiv
DOI: 10.48550/arxiv.1707.01995

Ground state properties of 3d metals from self-consistent GW approach
journal, October 2017

Kutepov, Andrey L.
Journal of Physics: Condensed Matter, Vol. 29, Issue 46
DOI: 10.1088/1361-648x/aa91b6

Correlated materials design: prospects and challenges
journal, December 2018

Adler, Ran; Kang, Chang-Jong; Yee, Chuck-Hou
Reports on Progress in Physics, Vol. 82, Issue 1
DOI: 10.1088/1361-6633/aadca4

Correlated materials design: prospects and challenges
text, January 2018

Adler, Ran; Kang, Chang-Jong; Yee, Chuck-Hou
arXiv
DOI: 10.48550/arxiv.1807.00398

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

Abstract

Citation Formats

Two-photon spectroscopy study of ZnS and CdS under hydrostatic pressure journal, June 1996

Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency journal, August 2002

Efficient implementation of the G W approximation within the all-electron FLAPW method journal, March 2010

Accurate band gaps of extended systems via efficient vertex corrections in G W journal, July 2015

Self-energy operators and exchange-correlation potentials in semiconductors journal, June 1988

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures journal, June 2012

Strength and scales of itinerant spin fluctuations in 3 d paramagnetic metals journal, October 2016

Ground-state properties of simple elements from GW calculations journal, July 2009

Quasiparticle Self-Consistent G W Theory journal, June 2006

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies journal, October 1986

Quasiparticle band structure of Na and simple metals journal, April 1988

Linear methods in band theory journal, October 1975

exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory journal, August 2014

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures dataset, January 2019

Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections journal, December 2007

All-electron self-consistent G W in the Matsubara-time domain: Implementation and benchmarks of semiconductors and insulators journal, March 2016

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures dataset, January 2019

Quasiparticle self-consistent G W method: A basis for the independent-particle approximation journal, October 2007

Electronic structure of Na, K, Si, and LiF from self-consistent solution of Hedin's equations including vertex corrections journal, October 2016

Interband critical points of GaAs and their temperature dependence journal, June 1987

Large Scale GW Calculations journal, May 2015

Electronic structure of Pu and Am metals by self-consistent relativistic G W method journal, April 2012

Quantum photoyield of diamond(111)—A stable negative-affinity emitter journal, July 1979

First-principles treatment of Mott insulators: linearized QSGW+DMFT approach journal, July 2016

Self-consistent GW and higher-order calculations of electron states in metals journal, September 1996

G W with linearized augmented plane waves extended by high-energy local orbitals journal, March 2016

The GW space-time method for the self-energy of large systems journal, March 1999

A brief introduction to the ABINIT software package journal, January 2005

Ground state properties of 3d metals from self-consistent GW approach text, January 2017

Ground state properties of 3d metals from self-consistent GW approach journal, October 2017

Correlated materials design: prospects and challenges journal, December 2018

Correlated materials design: prospects and challenges text, January 2018

Two-photon spectroscopy study of ZnS and CdS under hydrostatic pressure
journal, June 1996

Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency
journal, August 2002

Efficient implementation of the $G W$ approximation within the all-electron FLAPW method
journal, March 2010

Accurate band gaps of extended systems via efficient vertex corrections in $G W$
journal, July 2015

Self-energy operators and exchange-correlation potentials in semiconductors
journal, June 1988

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
journal, June 2012

Strength and scales of itinerant spin fluctuations in $3 d$ paramagnetic metals
journal, October 2016

Ground-state properties of simple elements from GW calculations
journal, July 2009

Quasiparticle Self-Consistent $G W$ Theory
journal, June 2006

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986

Quasiparticle band structure of Na and simple metals
journal, April 1988

Linear methods in band theory
journal, October 1975

exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory
journal, August 2014

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
dataset, January 2019

Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections
journal, December 2007

All-electron self-consistent $G W$ in the Matsubara-time domain: Implementation and benchmarks of semiconductors and insulators
journal, March 2016

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
dataset, January 2019

Quasiparticle self-consistent $G W$ method: A basis for the independent-particle approximation
journal, October 2007

Electronic structure of Na, K, Si, and LiF from self-consistent solution of Hedin's equations including vertex corrections
journal, October 2016

Interband critical points of GaAs and their temperature dependence
journal, June 1987

Large Scale GW Calculations
journal, May 2015

Electronic structure of Pu and Am metals by self-consistent relativistic $G W$ method
journal, April 2012

Quantum photoyield of diamond(111)—A stable negative-affinity emitter
journal, July 1979

First-principles treatment of Mott insulators: linearized QSGW+DMFT approach
journal, July 2016

Self-consistent GW and higher-order calculations of electron states in metals
journal, September 1996

$G W$ with linearized augmented plane waves extended by high-energy local orbitals
journal, March 2016

The GW space-time method for the self-energy of large systems
journal, March 1999

A brief introduction to the ABINIT software package
journal, January 2005

Ground state properties of 3d metals from self-consistent GW approach
text, January 2017

Ground state properties of 3d metals from self-consistent GW approach
journal, October 2017

Correlated materials design: prospects and challenges
journal, December 2018

Correlated materials design: prospects and challenges
text, January 2018