Static subspace approximation for the evaluation of ${G}_{0}{W}_{0}$ quasiparticle energies within a sumoverbands approach
Abstract
Manybody perturbation theory within the G W approach has been established as a quantitatively accurate approach for predicting the quasiparticle and excitedstate properties of a wide variety of materials. However, the successful application of the method is often complicated by the computational complexity associated with the evaluation and inversion of the frequencydependent dielectric matrix ɛ ( ω ) . Here, we describe an approach to speed up the evaluation of the frequencydependent part of ɛ ( ω ) in the traditional sumoverstates G W framework based on the lowrank approximation of the static dielectric matrix, a technique often used in G W implementations that are based on a starting mean field within densityfunctional perturbation theory. We show that the overall accuracy of the approach, independently from other calculation parameters, is solely determined by the threshold on the eigenvalues of the static dielectric matrix, ɛ ( ω = 0 ) , and that it can yield ordersofmagnitude speedups in fullfrequency G W calculations. We validate our implementation with several benchmark calculations ranging from bulk materials to systems with reduced dimensionality, and show that this technique allows one not only to study larger systems, but also to carefully consider the convergence ofmore »
 Authors:

 Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division
 Univ. of California, Berkeley, CA (United States). Dept. of Physics; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
 Univ. of California, Berkeley, CA (United States). Dept. of Physics; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division; Univ. du Quebec, TroisRivieres (Canada). Inst. de Recherche sur l'Hydrogene, Dept. de Chimie, Biochimie et Physique
 Univ. of California, Berkeley, CA (United States). Dept. of Physics; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry
 Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). NERSC
 Publication Date:
 Research Org.:
 Lawrence Berkeley National LaboratoryNational Energy Research Scientific Computing Center (NERSC)
 Sponsoring Org.:
 USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC22); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC22). Materials Sciences & Engineering Division
 OSTI Identifier:
 1530392
 DOE Contract Number:
 AC0205CH11231
 Resource Type:
 Journal Article
 Journal Name:
 Physical Review B
 Additional Journal Information:
 Journal Volume: 99; Journal Issue: 12; Journal ID: ISSN 24699950
 Country of Publication:
 United States
 Language:
 English
Citation Formats
Del Ben, Mauro, da Jornada, Felipe H., Antonius, Gabriel, Rangel, Tonatiuh, Louie, Steven G., Deslippe, Jack, and Canning, Andrew. Static subspace approximation for the evaluation of G0W0 quasiparticle energies within a sumoverbands approach. United States: N. p., 2019.
Web. doi:10.1103/PhysRevB.99.125128.
Del Ben, Mauro, da Jornada, Felipe H., Antonius, Gabriel, Rangel, Tonatiuh, Louie, Steven G., Deslippe, Jack, & Canning, Andrew. Static subspace approximation for the evaluation of G0W0 quasiparticle energies within a sumoverbands approach. United States. doi:10.1103/PhysRevB.99.125128.
Del Ben, Mauro, da Jornada, Felipe H., Antonius, Gabriel, Rangel, Tonatiuh, Louie, Steven G., Deslippe, Jack, and Canning, Andrew. Fri .
"Static subspace approximation for the evaluation of G0W0 quasiparticle energies within a sumoverbands approach". United States. doi:10.1103/PhysRevB.99.125128.
@article{osti_1530392,
title = {Static subspace approximation for the evaluation of G0W0 quasiparticle energies within a sumoverbands approach},
author = {Del Ben, Mauro and da Jornada, Felipe H. and Antonius, Gabriel and Rangel, Tonatiuh and Louie, Steven G. and Deslippe, Jack and Canning, Andrew},
abstractNote = {Manybody perturbation theory within the G W approach has been established as a quantitatively accurate approach for predicting the quasiparticle and excitedstate properties of a wide variety of materials. However, the successful application of the method is often complicated by the computational complexity associated with the evaluation and inversion of the frequencydependent dielectric matrix ɛ ( ω ) . Here, we describe an approach to speed up the evaluation of the frequencydependent part of ɛ ( ω ) in the traditional sumoverstates G W framework based on the lowrank approximation of the static dielectric matrix, a technique often used in G W implementations that are based on a starting mean field within densityfunctional perturbation theory. We show that the overall accuracy of the approach, independently from other calculation parameters, is solely determined by the threshold on the eigenvalues of the static dielectric matrix, ɛ ( ω = 0 ) , and that it can yield ordersofmagnitude speedups in fullfrequency G W calculations. We validate our implementation with several benchmark calculations ranging from bulk materials to systems with reduced dimensionality, and show that this technique allows one not only to study larger systems, but also to carefully consider the convergence of computationally demanding systems, such as ZnO, without relying on plasmonpole models.},
doi = {10.1103/PhysRevB.99.125128},
journal = {Physical Review B},
issn = {24699950},
number = 12,
volume = 99,
place = {United States},
year = {2019},
month = {3}
}