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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)
Grant/Contract Number:
AC02-05CH11231; 2015-096018
OSTI ID:
1398433
Alternate ID(s):
OSTI ID: 1396452
Journal Information:
Computer Physics Communications, Vol. 208, Issue C; ISSN 0010-4655
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 120 works
Citation information provided by
Web of Science

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Cited By (15)

Practical GW scheme for electronic structure of 3 d -transition-metal monoxide anions: ScO−, TiO−, CuO−, and ZnO− journal October 2019
Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA journal May 2019
Ab initio modelling of local interfaces in doped organic semiconductors journal January 2020
Propagation of maximally localized Wannier functions in real-time TDDFT journal May 2019
All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals journal January 2020
Screening mixing GW/Bethe–Salpeter approach for triplet states of organic molecules journal September 2018
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy journal July 2019
Quantitative electronic stopping power from localized basis set journal January 2020
Modeling Excited States of Confined Systems book January 2018
Modeling Excited States of Confined Systems book January 2020
Separable Resolution-of-the-Identity with All-Electron Gaussian Bases: Application to Cubic-scaling RPA text January 2019
Many-body perturbation theory calculations using the yambo code text January 2019
Propagation of maximally localized Wannier functions in real-time TDDFT text January 2019
Interplay between Intra- and Intermolecular Charge Transfer in the Optical Excitations of J-Aggregates journal February 2019
Questaal: a package of electronic structure methods based on the linear muffin-tin orbital technique text January 2019

Linked Research (2)

Figures / Tables (10)

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Table 1(p. 12)table Table 1
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Related Subjects

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