Atomistic dynamics: theoretical and computational

The major goal of my research focuses on the modeling and simulation of atomic-scale phenomena in atomic and molecular systems, and in materials science taking into account both the structure and dynamics.

My aim is to explain experiments by providing insights into the subjacent mechanisms on the atomic scale. The close interaction between experiments and computer simulations is the procedure I follow to make real progress in the understanding the many-body dynamics, energy confinement and relaxation processes. In this respect, the multidimensional nature of dynamics and the accurate accounting for the interactions among atoms and molecules are fundamental issues. I commonly use molecular dynamics models, ab initio energies and different methods for representing potential energy surfaces.

Among the systems and phenomena I have studied are reactive collisions of few-body systems, silicon-silicon oxide interfaces, photo-induced processes in molecular solids, first principle calculations of transport properties for pure gases and mixtures at very low pressure within the framework of Kinetic Theory, and plasmonic nanoparticles.

I have used a number of professional softwares such as: CHARMM, Gaussian, MOLPRO, ORCA, TRAJECT and LAMMPS. On the other hand, I have been programming in FORTRAN for the last 20 years and to a lesser extent in C++, R and PYTHON. My research work has also involved less conventional data analysis such as machine learning and big data algorithms.

My focus nowadays is on the modeling and simulation of plasmonic nanostructures upon irradiation with ultrashort laser pulses at the frequency of the surface plasmon resonance. These systems offer enormous possibilities for energy and biomedical applications.