Simulations of Nano-Structures in Time Dependent External Fields

Abstract

Time Dependent Density Functional Theory is used to probe the structure of matter. Coulomb explosion of small hydrocarbons driven by strong laser pulses and electron holography of molecules are studied in a theoretical framework. The spectra of the ejected protons obtained computationally is in good agreement with experimental data of Coulomb explosion. TDDFT allowed us to obtain time-dependent data, giving us a deeper understanding of the process. Our computational approach to electron holography provides 3-d reconstructions of simple molecules. Further investigation is needed in order to reconstruct larger molecules.