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Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH
Open accessAbstract
An implementation of the GW approximation (GWA) based on the all-electron projector-augmented-wave (PAW) method is presented, where the screened Coulomb interaction is computed within the random-phase approximation (RPA) instead of the plasmon-pole model. Two different ways of computing the self-energy are reported. The method is used successfully to determine the quasiparticle energies of six semiconducting or insulating materials: Si, SiC, AlAs, InAs, NaH, and KH. To illustrate the method the real and imaginary part of the frequency-dependent self-energy together with the spectral function of silicon are computed. Finally, the GWA results are compared with other calculations, highlighting that all-electron GWA results can differ markedly from those based on pseudopotential approaches.
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Citations
Cites
Electronic excitations: density-functional versus many-body Green’s-function approaches
Onida, G., Reining, L., & Rubio, A. (2002) · Reviews of Modern Physics · doi:10.1103/revmodphys.74.601 · Cited by 4,155
Cited by
Quasiparticle Self-ConsistentGWTheory
van Schilfgaarde, M., Kotani, T., & Faleev, S. (2006) · Physical Review Letters · doi:10.1103/physrevlett.96.226402 · Cited by 989
Implementation and performance of the frequency-dependentGWmethod within the PAW framework
Shishkin, M., & Kresse, G. (2006) · Physical Review B · doi:10.1103/physrevb.74.035101 · Cited by 960
Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections
Shishkin, M., Marsman, M., & Kresse, G. (2007) · Physical Review Letters · doi:10.1103/physrevlett.99.246403 · Cited by 734
All-Electron Self-ConsistentGWApproximation: Application to Si, MnO, and NiO
Faleev, S. V., van Schilfgaarde, M., & Kotani, T. (2004) · Physical Review Letters · doi:10.1103/physrevlett.93.126406 · Cited by 554
Quasiparticle self-consistentGWmethod: A basis for the independent-particle approximation
Kotani, T., van Schilfgaarde, M., & Faleev, S. V. (2007) · Physical Review B · doi:10.1103/physrevb.76.165106 · Cited by 469
Metadata
- Authors
- Lebègue, S., Arnaud, B., Alouani, M., & Bloechl, P. E.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2003-04-30
- Volume
- 67
- Issue
- 15
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W1545745907
- Cited by
- 226
- References
- 1
- FWCI
- 5.27
- Type
- journal article
- Language
- en
- Open access
- green
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- Lebègue, S., Arnaud, B., Alouani, M., & Bloechl, P. E. (2003). Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH. Physical Review B. https://doi.org/10.1103/physrevb.67.155208
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