any changes updats in V 1.1 beta?

jdeslip's picture

Submitted by jdeslip on Tue, 07/01/2014 - 16:46

Hey,

See the post on the main page:

That said, there is a lot new in BerkeleyGW 1.1 beta. There have been over 2000 commits since BerkeleyGW 1.0. Highlights include:

1. Performance improvements of roughly 2x throughout the application from new methodologies, libraries, refactoring for improved memory re-use and vectorization.
- Parallel IO support with new HDF5 based file formats for Epsilon and BSE matrices.
- Hybrid MPI/OpenMP Support Throughout
- Support for Many-Core
- FFTW3 Support (and reduced size FFTs)

2. Improved interpolation in BSE, including inteqp.

3. Inclusion of static-remainder technique http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.165124

4. Improved Full-Frequency integration techniques using advanced quadrature methods.

Anything specific you are curious about?

Submitted by luca.montana on Mon, 09/29/2014 - 07:00

1) Is the new BGW beta version capable of calculating exciton life times ?
2) Can one address the dynamics of excited states (either for single quasi particles or for coupled electron-hole states)
through solving time-dependent schrödinger equation using the appropriate MBPT Hamiltonian ?
3) Does it perform geometry optimization in excited states ?

Thanks

dstrubbe's picture

Submitted by dstrubbe on Fri, 09/12/2014 - 11:02

No, not in this release, though (1) and (3) are pending.

Regarding (2): I think you can just construct by hand the Hamiltonian matrix in the basis of QP or excitonic states to propagate in time. You don't really need a sophisticated parallel code for that. See this paper, for example:

Neng-Ping Wang, Michael Rohlfing, Peter Krüger, and Johannes Pollmann, "Femtosecond dynamics of excited states of CO adsorbed on MgO(001)‐(1×1)," Phys. Rev. B 71, 045407 (2005). http://link.aps.org/doi/10.1103/PhysRevB.71.045407