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[Licence| Download | New Version Template] afaw_v1_0.tar.gz(1278 Kbytes)
Manuscript Title: MOLGW 1: many-body perturbation theory software for atoms, molecules, and clusters
Authors: Fabien Bruneval, Tonatiuh Rangel, Samia M. Hamed, Meiyue Shao, Chao Yang, Jeffrey B. Neaton
Program title: MOLGW
Catalogue identifier: AFAW_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 208(2016)149
Programming language: Fortran 2003 with a few C subroutines, Python scripts.
Keywords: Electronic structure of molecules, Many-body perturbation theory, GW approximation, Bethe-Salpeter equation.
Classification: 7.3, 16.6, 16.10.

External routines: libint [2], libxc [3], SCALAPACK [4] (optional)

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.

Solution method:
Using the GW approximation to many-body perturbation theory, molgw calculates total-energies, quasiparticle energies, and optical excitations.

Additional comments:
Python3 is required to run the test suite provided.

Running time:
From 30 seconds to a few hours

References:
[1] http://www.gnu.org/copyleft/gpl.txt
[2] https://github.com/evaleev/libint
[3] http://www.tddft.org/programs/octopus/wiki/index.php/Libxc
[4] http://www.netlib.org/scalapack