Difference between revisions of "BerkeleyGW"

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The code and its formalism are described in this paper:
 
The code and its formalism are described in this paper:
  
Jack Deslippe, Georgy Samsonidze, David A. Strubbe, Manish Jain, Marvin L. Cohen, and Steven G. Louie, "BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures," accepted to <i>Comput. Phys. Commun.</i> (2011) (http://arxiv.org/abs/1111.4429)
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Jack Deslippe, Georgy Samsonidze, David A. Strubbe, Manish Jain, Marvin L. Cohen, and Steven G. Louie, "BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures," [http://dx.doi.org/10.1016/j.cpc.2011.12.006 Comput. Phys. Commun. 183, 1269 (2012)] (http://arxiv.org/abs/1111.4429)

Revision as of 23:08, 7 March 2012

BerkeleyGW is a many-body perturbation theory code for quasiparticle calculations in the GW approximation and optical calculations with the Bethe-Salpeter equation (BSE). It is freely available from http://www.berkeleygw.org. Octopus can produce the mean-field input for a BerkeleyGW calculation, if Octopus has been linked with the BerkeleyGW I/O library.

Installation instructions

You must first install BerkeleyGW. Then type make library from the top level, which will create needed *.mod files and the library libBGW_wfn.a in the library directory. Then configure Octopus, including in the command line --with-berkeleygw-prefix=$HOME/BerkeleyGW or whatever the appropriate path is to the BerkeleyGW installation. Now you can compile and link as usual.

Output variables

BerkeleyGW output is enabled by setting Output = berkeleygw in the input file. Other variables in section Output::BerkeleyGW control the output. You will get the following files: VXC, RHO, WFN, vxc.dat, and optionally x.dat, all in the static directory.

Reference

The code and its formalism are described in this paper:

Jack Deslippe, Georgy Samsonidze, David A. Strubbe, Manish Jain, Marvin L. Cohen, and Steven G. Louie, "BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures," Comput. Phys. Commun. 183, 1269 (2012) (http://arxiv.org/abs/1111.4429)