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Title: molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters

Journal Article · · Computer Physics Communications
ORCiD logo [1];  [2];  [3];  [4];  [4];  [5]
  1. Alternative Energies and Atomic Energy Commission (CEA), Gif-sur-Yvette (France). Direction de l'Energie Nucleaire (DEN), Service de Recherches de Metallurgie Physique (SRMP); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry; Univ. of California, Berkeley, CA (United States). Dept. of Physics
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry; Univ. of California, Berkeley, CA (United States). Dept. of Physics
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry; Univ. of California, Berkeley, CA (United States). Dept. of Physics; Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Univ. of California, Berkeley, CA (United States). Kavli Energy Nanosciences Inst.
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division
  5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry; Univ. of California, Berkeley, CA (United States). Dept. of Physics; Univ. of California, Berkeley, CA (United States). Kavli Energy Nanosciences Inst.
+ Show Author Affiliations

Here, we summarize the MOLGW code that implements density-functional theory and many-body perturbation theory in a Gaussian basis set. The code is dedicated to the calculation of the many-body self-energy within the GW approximation and the solution of the Bethe–Salpeter equation. These two types of calculations allow the user to evaluate physical quantities that can be compared to spectroscopic experiments. Quasiparticle energies, obtained through the calculation of the GW self-energy, can be compared to photoemission or transport experiments, and neutral excitation energies and oscillator strengths, obtained via solution of the Bethe–Salpeter equation, are measurable by optical absorption. The implementation choices outlined here have aimed at the accuracy and robustness of calculated quantities with respect to measurements. Furthermore, the algorithms implemented in MOLGW allow users to consider molecules or clusters containing up to 100 atoms with rather accurate basis sets, and to choose whether or not to apply the resolution-of-the-identity approximation. Finally, we demonstrate the parallelization efficacy of the MOLGW code over several hundreds of processors.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1398433
Journal Information:
Computer Physics Communications, Journal Name: Computer Physics Communications Journal Issue: C Vol. 208; ISSN 0010-4655
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

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72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
74 ATOMIC AND MOLECULAR PHYSICS
97 MATHEMATICS AND COMPUTING
Bethe–Salpeter equation
Electronic structure of molecules
GW approximation
Many-body perturbation theory