My group’s research focuses on the first-principles theoretical description of electronic properties of nanomaterials. The long-term goal of my research is to develop a comprehensive high-precision computational technique for the dynamics of a photoexcited nanoparticle starting from photon absorption and until recombination into ground state.

The ability to control properties of nanomaterials via size, shape, composition, surface structure, and self-assembly has opened new degrees of freedom inaccessible in conventional device design. At the same time, computational studies of nanostructures have become an attractive alternative to actual experiments, since the ability to explore the vast set of all possible configurations experimentally is limited. In recent years, advances in the ab initio electronic structure techniques, such as Density Functional Theory (DFT), combined with new computational capabilities have enabled accurate electronic structure calculations for atomistic models of nanoparticles. The results of these studies often serve as a unique source of insight into the nanomaterial properties. However, DFT is designed to describe only the ground state properties. So, we develop theoretical methods to study photoexcited semiconductor nanomaterials composed of various quantum dots (QD), nanowires (NW), nanofilms, carbon nanotubes (CNT), etc. But to study a photoexcited nanoparticle requires a comprehensive description of electrons, photons, and atomic vibrations (phonons), all of which are interacting quantum mechanical particles. Therefore, we employ powerful methods of quantum field theory, which have been mostly used in theoretical nuclear and particle physics, and combine them with the results of DFT simulations using advanced computational capabilities.