[ase-users] Extension to the Siesta calculator

[marc]

Dear ASE developers,

We are a group of researchers at the university of the Basque country. We are
currently developing a new efficient ab-initio program called"mbpt-lcao" <http://mbpt-domiprod.wikidot.com/>.
The implementation of Time Dependent Density Functional Theory (TDDFT) in
the linear response regime realized by Dr. Peter Koval in collaboration with
Prof. Dietrich Foerster (University of Bordeaux) and Dr. Daniel Sánchez-portal,
uses the locality of atomic orbitals to expand the wave functions and employs
the results of the DFT code Siesta, allowing the study of the optical response
of systems up to thousand of atoms.

Since the release with the new version of the siesta calculator of ASE by
Mads Engelund (one of our collaborators), it became much easier for us to
implement an extension of this calculator using our program in order to
calculate the polarizability (among other quantities) of molecules using
TDDFT. We would like to make this extension of the siesta calculator
publicly available.

Hoping to hear from you soon,
Marc Barbry

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