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

Abstract

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.

Authors:
 [1];  [2];  [3];  [4]
+ Show Author Affiliations
  1. Univ. of California, Davis, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Vietnam Academy of Science and Technology, Hanoi (Vietnam)
  3. Univ. of California, Davis, CA (United States); Univ. de Lorraine and CNRS, Vandoeuvre-les-Nancy (France)
  4. Univ. of California, Davis, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1351134
Alternate Identifier(s):
OSTI ID: 1102164
Report Number(s):
LLNL-JRNL-613237
Journal ID: ISSN 1098-0121; PRBMDO
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 87; Journal Issue: 15; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY

Citation Formats

Pham, T. Anh, Nguyen, Huy -Viet, Rocca, Dario, and Galli, Giulia. GW calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods. United States: N. p., 2013. Web. doi:10.1103/PhysRevB.87.155148.
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Pham, T. Anh, Nguyen, Huy -Viet, Rocca, Dario, & Galli, Giulia. GW calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods. United States. https://doi.org/10.1103/PhysRevB.87.155148
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Pham, T. Anh, Nguyen, Huy -Viet, Rocca, Dario, and Galli, Giulia. Fri . "GW calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods". United States. https://doi.org/10.1103/PhysRevB.87.155148. https://www.osti.gov/servlets/purl/1351134.
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@article{osti_1351134,
title = {GW calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods},
author = {Pham, T. Anh and Nguyen, Huy -Viet and Rocca, Dario and Galli, Giulia},
abstractNote = {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 GW calculations for systems with several hundred valence electrons.},
doi = {10.1103/PhysRevB.87.155148},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 15,
volume = 87,
place = {United States},
year = {Fri Apr 26 00:00:00 EDT 2013},
month = {Fri Apr 26 00:00:00 EDT 2013}
}
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https://doi.org/10.1103/PhysRevB.87.155148
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    Improving the efficiency of G 0 W 0 calculations with approximate spectral decompositions of dielectric matrices
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    First-principles Engineering of Charged Defects for Two-dimensional Quantum Technologies
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