Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

[Licence| Download | New Version Template] aelg_v1_0.tar.gz(107956 Kbytes) | ||
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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_0Distribution 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) |

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