WIEN2kbse: a solution to the Bethe-Salpeter equation using WIEN2k
(written by Robert Laskowski )
WIEN2kbse allows to calculate excitonic effects in absorption spectra (both, for valence (optical) and core (XAS and EELS) spectra) by solving the Bethe-Salpeter equation.
We expect that you cite R.Laskowski, N.Christensen, Physical Review B 74, 075203 (2006); R.Laskowski et al., Phys.Rev. B 79, 209902 (2009) and R.Laskowski and P.Blaha, Phys.Rev. B 82, 205105 (2010) in all publications using WIEN2kbse.
Please note: This code is much more difficult to use than the standard WIEN2k code. It requires huge computational ressources even for small systems (clusters with 64 to 1024 cores and fast communication). Thus we expect potential users to be familiar with
- the physics of excitonic effects,
- how to run WIEN2k and understanding of the WIEN2k file structure and management,
- compilation of massivly parallel mpi-programs and run it under the specific queuing system.
Please also note that support is very limited (WIEN2kbse comes with a small usersguide and some examples) and most likely only the author, R.Laskowski will be able to help. However, since he has many other obligations, he cannot support all kind of questions. Thus I expect that when you contact Robert for help, you give him also credit in terms of co-authorship on the corresponding publication.
Request and Registration
WIEN2kbse is available for registered WIEN2k users free of charge.Just send an email requesting WIEN2kbse together with your WIEN2k-registration ID to pblaha@theochem.tuwien.ac.at.
Code download
(after registration, requires user-id/pw)©2001 by P. Blaha and K. Schwarz