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

Abstract

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.

Authors:
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.
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1398433
Grant/Contract Number:
AC02-05CH11231; 2015-096018
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Computer Physics Communications
Additional Journal Information:
Journal Volume: 208; Journal Issue: C; Journal ID: ISSN 0010-4655
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 97 MATHEMATICS AND COMPUTING; 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; Electronic structure of molecules; Many-body perturbation theory; GW approximation; Bethe–Salpeter equation

Citation Formats

Bruneval, Fabien, Rangel, Tonatiuh, Hamed, Samia M., Shao, Meiyue, Yang, Chao, and Neaton, Jeffrey B.. molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters. United States: N. p., 2016. Web. doi:10.1016/j.cpc.2016.06.019.
Bruneval, Fabien, Rangel, Tonatiuh, Hamed, Samia M., Shao, Meiyue, Yang, Chao, & Neaton, Jeffrey B.. molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters. United States. doi:10.1016/j.cpc.2016.06.019.
Bruneval, Fabien, Rangel, Tonatiuh, Hamed, Samia M., Shao, Meiyue, Yang, Chao, and Neaton, Jeffrey B.. 2016. "molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters". United States. doi:10.1016/j.cpc.2016.06.019. https://www.osti.gov/servlets/purl/1398433.
@article{osti_1398433,
title = {molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters},
author = {Bruneval, Fabien and Rangel, Tonatiuh and Hamed, Samia M. and Shao, Meiyue and Yang, Chao and Neaton, Jeffrey B.},
abstractNote = {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.},
doi = {10.1016/j.cpc.2016.06.019},
journal = {Computer Physics Communications},
number = C,
volume = 208,
place = {United States},
year = 2016,
month = 7
}

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