FAST
FAST
Fast Absorption Simulation by TDDFT.
Overview
FAST is a linear response time dependent density functional program for computing the
electronic absorption spectrum of molecular systems. It uses an linear
response method based on finite numerical atomic orbitals and deflation of
linear dependence in atomic orbital product space. This version is designed to
work with data produced by the SIESTA DFT code. The code produces as
principal output a numerical absorption spectrum (complex part of the polarisability, loosely called the polarisability below) and a list of transition
energies and oscillator strengths deduced from fitting Lorentzians to the
numerical spectrum. Considering the absence of hybrid functionals in SIESTA and that concerning calculation of spectra, generalised gradient Hamiltonians are not usually considered
to be notably better than the local density approximation, the present release of FAST works only with LDA, which despite its limitations, has provided useful results on the systems to which the present authors have applied it.
Software
FAST is provided as is, under CeCILL A license. However the authors would take it as a courtesy to be informed of bugs, which will be corrected as time allows. They will enter into correspondence with registered users only.
To download the software please go to here
Dont forget to subscribed to the list nossi-tddft-users@gforge.inria.fr.
The user guide ( pdf).
Papers
- P. Koval, D. Foerster, O. Coulaud. Fast construction of the Kohn-Sham response function for molecules, in "Physica Status Solidi B", February 2010, vol. 247, no 8, p. 1841-1848. [DOI : 10.1002/PSSB.200983811],(hal).
- P. Koval, D. Foerster, O. Coulaud. A Parallel Iterative Method for Computing Molecular Absorption Spectra, in "Journal of Chemical Theory and Computation", 2010, vol. 6, no 9, p. 2654-2668 [DOI : 10.1021/CT100280X],(hal).
- Olivier Coulaud, Patrice Bordat, Pierre Fayon, Vincent LeBris, Isabelle Baraille, Ross Brown. Extensions of the Siesta DFT code for simulation of molecules. Inria research, report 8221 http://hal.inria.fr/hal-00787088