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

Published: 1 November 2016| Version 1 | DOI: 10.17632/spj6rk2sgw.1
Fabien Bruneval, Tonatiuh Rangel, Samia M. Hamed, Meiyue Shao, Chao Yang, Jeffrey B. Neaton


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract 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 G W 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 G W ... Title of program: MOLGW Catalogue Id: AFAW_v1_0 Nature of problem Prediction of the electronic structure of atoms, molecules, clusters with a particular interest in their spectroscopic features, such as quasiparticle energies and optical spectra. Versions of this program held in the CPC repository in Mendeley Data AFAW_v1_0; MOLGW; 10.1016/j.cpc.2016.06.019



Physical Chemistry, Surface Science, Condensed Matter Physics, Molecular Physics, Computational Physics