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Reproducibility in G0W0 calculations for solids

Journal Article · · Computer Physics Communications
 [1];  [2];  [3];  [4];  [5];  [6];  [7];  [8];  [8];  [2];  [3];  [9];  [10];  [11];  [12];  [13]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  3. European Theoretical Spectroscopy Facility (ETSF) (Belgium); Consiglio Nazionale delle Ricerche (CNR), Modena (Italy). Istituto Nanoscienze (CNR-NANO)
  4. Univ. of Quebec a Trois-Rivieres, QC (Canada); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
  5. Univ. Paris-Saclay, Gif-sur-Yvette (France); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
  6. Stanford Univ., CA (United States); Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  7. Univ. catholique de Louvain (Belgium); Interuniversity Microelectronics Centre (IMEC), Leuven (Belgium); European Theoretical Spectroscopy Facility (ETSF) (Belgium)
  8. Univ. of Dublin (Ireland)
  9. European Theoretical Spectroscopy Facility (ETSF) (Belgium); National Research Council (CNR), Montelibretti (Italy)
  10. European Theoretical Spectroscopy Facility (ETSF) (Belgium); Univ. catholique de Louvain (Belgium)
  11. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
  12. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  13. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Kavli Energy NanoScience Institute, Berkeley, CA (United States)
+ Show Author Affiliations
Ab initio many-body perturbation theory within the GW approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach, Kohn–Sham eigenenergies, generated from a DFT calculation with a strategically-chosen exchange–correlation functional “starting point”, are used to construct G and W, and then perturbatively corrected by the resultant GW self-energy. In practice, there are several ways to construct the GW self-energy, and these can lead to variations in predicted quasiparticle energies. For example, for ZnO and TiO2, the GW fundamental gaps reported in the literature can vary by more than 1 eV depending on the GW code used. In this work, we calculate and analyze GW quasiparticle (QP) energies of these and other systems with three different GW codes: BERKELEYGW, ABINIT and YAMBO. Through a systematic analysis of the GW implementation of these three codes, we identify the primary origin of major discrepancies between codes reported in prior literature to be the different implementations the Coulomb divergence in the Fock exchange term and the frequency integration scheme of the GW self-energy. We then eliminate these discrepancies by using common numerical methods and algorithms, demonstrating that the same quasiparticle energies for a given material can be obtained with different codes, within numerical differences ascribable to the technical details of the underling implementations. This work will be important for users and developers in assessing the precision of future GW applications and methods.
Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1647622
Alternate ID(s):
OSTI ID: 1633342
Journal Information:
Computer Physics Communications, Journal Name: Computer Physics Communications Vol. 255; ISSN 0010-4655
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

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