Program title: BerkeleyGW
Catalogue identifier: AELG_v1_0
Program summary URL:
Program obtainable from: CPC Program Library, Queen始s University, Belfast, N. Ireland
Licensing provisions: Open source BSD License. See code for licensing details.
No. of lines in distributed program, including test data, etc.: 576鈥?40
No. of bytes in distributed program, including test data, etc.: 110鈥?08鈥?09
Distribution format: tar.gz
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)
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始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.
Additional comments: The distribution file for this program is approximately 110 Mbytes and therefore is not delivered directly when download or E-mail is requested. Instead a html file giving details of how the program can be obtained is sent.
Running time: 1-1000 minutes (depending greatly on system size and processor number).