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:
-
- 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
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry; Univ. of California, Berkeley, CA (United States). Dept. of Physics
- 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.
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division
- 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 Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1398433
- Alternate Identifier(s):
- OSTI ID: 1396452
- Grant/Contract Number:
- AC02-05CH11231; 2015-096018
- Resource Type:
- 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. https://doi.org/10.1016/j.cpc.2016.06.019
Bruneval, Fabien, Rangel, Tonatiuh, Hamed, Samia M., Shao, Meiyue, Yang, Chao, and Neaton, Jeffrey B. Tue .
"molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters". United States. https://doi.org/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 = {Tue Jul 12 00:00:00 EDT 2016},
month = {Tue Jul 12 00:00:00 EDT 2016}
}
Web of Science
Figures / Tables:
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