Time Dependent Tight Binding Implementation in DFTB+

CRISTIAN GABRIEL SANCHEZ

Beijing

Workshop; CECAM Workshop; 2016

CECAM & Beijing Computational Science Research Center

In this talk I'll present an overview of the implementation of time dependent DFTB into DFTB+ done in collaboration between my group in Argentina and Dr. Frauenheim's group. This implementation is capable of propagating the system density matrix both within and outside the linear response regime. This allows for the calculation of molecular absorption spectra taking into account excitations of both singlet and triplet character. Eherenfest dynamics is also implemented. I will describe the way non-adiabatic terms are implemented into the equation of motion of the electronic density matrix and details of the numerical implementation. I will also present some preliminary results on applications these methods to laser induced heating of metal nanoparticles.