Efficient implementation of time­dependent density functional theory for the dynamical description of biomolecules and nanostructures

In the present talk I will review the recent advances in Algorithm development and numerical implementation of a real-space scheme to solve the time-dependent kohn-Sham equations of time- dependent density functional theory.

I will illustrate the perfromance towards petaflop computing and discuss the open problems from both physical concepts as well as algorithm development.

A review of the recent work to describe spectroscopic properties of different semiconducting nanostructures and biomolecules will be discussed including both the linear and non-linear response regimes.

I will describe a new method to address the electron-ion dynamics within the Ehrenfest scheme where no explicit orthogonalization is necessary and we can increase of the time step while keeping the system close to the adiabatic dynamics.

The method is easily implemented and scales very well with the system size. Applications to the excited state dynamics in some organic molecules will be used as text cases to illustrate the performance of the approach. In particular we will show the effect of electron-hole attraction in those systems. Pros and cons of Present functionals will be highlighted and provide insight in how to overcome those limitations by using many-body perturbation theory. The present developments constitute a basic ingredient for the development of the European Theoretical Spectroscopy Facility (ETSF,http://etsf.eu [etsf.eu]) as well as its Vicepresindency for Scientific development in San Sebastian.