In my PhD at the group lead by Dr. Crisitián Sánchez my job was to study the coupled electron-nuclear dynamics of electronically-excited nanostructures and molecular systems, in strongly out-of-equilibrium regimes such us the ones that exist under intense laser illumination.
My main focus was to understanding of the mechanisms that cause motion in nanostructures driven by light, such as light driven nanomotors or vibronic coupling processes. Among the applications that I worked on are:
My main development was a module to perform Ehrenfest dynamics in the DFTB+ code, now available to the community as free, open-source code. This code performs electron-nuclear semiclassical dynamics within the time dependent density functional tight binding model (TD-DFTB). The electron dynamics are given by the Liouville-von Neumann equation (see below), generalized for non-orthogonal basis sets, and the nuclear dynamics are given by the DFTB forces, and propagated classically following the Ehrenfest approxiation. The theoretical details can be found in this publication.
My main focus was to understanding of the mechanisms that cause motion in nanostructures driven by light, such as light driven nanomotors or vibronic coupling processes. Among the applications that I worked on are:
- plasmon induced motion of metal nanoparticles
- vibrational excitation of zinc-tetraphenylporphiryn and its mechanism
- fully atomistic simulations of transient absorption spectrocopy
- simulations of impulsive Raman spectroscopy and its application of DNA/RNA nucleobases
My main development was a module to perform Ehrenfest dynamics in the DFTB+ code, now available to the community as free, open-source code. This code performs electron-nuclear semiclassical dynamics within the time dependent density functional tight binding model (TD-DFTB). The electron dynamics are given by the Liouville-von Neumann equation (see below), generalized for non-orthogonal basis sets, and the nuclear dynamics are given by the DFTB forces, and propagated classically following the Ehrenfest approxiation. The theoretical details can be found in this publication.