GW calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods

Pham, T. Anh; Nguyen, Huy -Viet; Rocca, Dario; Galli, Giulia

doi:10.1103/PhysRevB.87.155148

Title: $G W$ calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods

Journal Article · Fri Apr 26 00:00:00 EDT 2013 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.87.155148· OSTI ID:1351134

Pham, T. Anh ^[1]; Nguyen, Huy -Viet ^[2]; Rocca, Dario ^[3]; Galli, Giulia ^[4]

Univ. of California, Davis, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Vietnam Academy of Science and Technology, Hanoi (Vietnam)
Univ. of California, Davis, CA (United States); Univ. de Lorraine and CNRS, Vandoeuvre-les-Nancy (France)
Univ. of California, Davis, CA (United States)

In a recent paper we presented an approach to evaluate quasiparticle energies based on the spectral decomposition of the static dielectric matrix. This method does not require the calculation of unoccupied electronic states or the direct diagonalization of large dielectric matrices, and it avoids the use of plasmon-pole models. The numerical accuracy of the approach is controlled by a single parameter, i.e., the number of eigenvectors used in the spectral decomposition of the dielectric matrix. Here we present a comprehensive validation of the method, encompassing calculations of ionization potentials and electron affinities of various molecules and of band gaps for several crystalline and disordered semiconductors. Lastly, we demonstrate the efficiency of our approach by carrying out $G W$ calculations for systems with several hundred valence electrons.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1351134

Alternate ID(s):: OSTI ID: 1102164

Report Number(s):: LLNL-JRNL-613237; PRBMDO

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 87, Issue 15; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 113 works

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