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Manuscript Title: BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures
Authors: Jack Deslippe, Georgy Samsonidze, David A. Strubbe, Manish Jain, Marvin L. Cohen, Steven G. Louie
Program title: BerkeleyGW
Catalogue identifier: AELG_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 183(2012)1269
Programming language: Fortran 90, C, C++, Python, Perl, BASH.
Computer: Linux/UNIX workstations or clusters.
Operating system: Tested on a variety of Linux distributions in parallel and serial as well as AIX and Mac OSX.
RAM: (50-2000) MB per CPU (Highly dependent on system size)
Keywords: Many Body Physics, GW, Bethe-Salpeter Equation, Quasiparticle, Optics, Exciton.
PACS: 73.22.-f, 71.15.-m, 71.35.-y, 71.35.Cc.
Classification: 7.2, 7.3, 16.2, 18.

External routines: BLAS, LAPACK, FFTW, ScaLAPACK (optional), MPI (optional). All available under open-source licenses.

Nature of problem:
The excited state properties of materials involve the addition or subtraction of electrons as well as the optical excitations of electron-hole pairs. The excited particles interact strongly with other electrons in a material system. This interaction affects the electronic energies, wavefunctions and lifetimes. It is well known that ground-state theories, such as standard methods based on density-functional theory, fail to correctly capture this physics.

Solution method:
We construct and solve the Dyson's equation for the quasiparticle energies and wavefunctions within the GW approximation for the electron self energy. We additionally construct and solve the Bethe- Salpeter equation for the correlated electron-hole (exciton) wavefunctions and excitation energies.

Restrictions:
The material size is limited in practice by the computational resources available. Materials with up to 500 atoms per periodic cell can be studied on large HPCs.

Running time:
1-1000 minutes (depending greatly on system size and processor number)