The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Kristopher Andersen,

(Maybe you have already answers to your request ?!)

Kristopher Andersen wrote:
> I was wondering if there are any example input files available to
> illustrate the time-dependent DFT features of ABINIT? (I see there's
> no tutorial on this, but maybe somebody has a simple example they can
> share?) 

The following tests cases are example of use of ABINIT's TDDFT
capabilities for computing excited states :
Test_v2/t42.in
Test_v3/t54.in
Test_v3/t55.in
The latter, dealing with N2 excited states, is particularly
interesting, in that it is similar to results obtained by
Goerling at al, J. Chem. Phys. 110, 2785 (1999),
with another code, see detailed explanations in
Test_v3/README

> Also, are there any literature references available describing the
> time-dependent DFT implemented in ABINIT?

Read the Goerling paper, and the references that you will find in there.
TDDFT capabilities of ABINIT have been used by JY Raty,
jyraty@ulg.ac.be, for the
study of different (Si)n clusters (up to a few dozens of atoms),
as well as in
# A. Delcorte, I. Wojciechowski, X. Gonze, B.J. Garrison, and P. Bertrand
``Single and double cationization of organic molecules in SIMS''
Int. L. Mass. Spectrom. 214, pp 213-232 (2002).

Good continuation,
Xavier