Theoretical studies of ultra-fast molecular dynamics and electronic structure in liquids and nano-crystalline solar cells.
Title: Theoretical studies of ultra-fast molecular dynamics and electronic structure in liquids and nano-crystalline solar cells.
SNIC Project: SNIC 2014/8-3
Project Type: SNAC Large
Principal Investigator: Michael Odelius <odelius@fysik.su.se>
Affiliation: Stockholms universitet
Duration: 2014-07-01 – 2015-07-01
Classification: 10302 10304 10407
Homepage: http://www.fysik.su.se/~odelius
Keywords:

Abstract

Ab initio molecular dynamics (AIMD) and spectrum simulations are performed for the interpretation of spectroscopic data to investigate electronic structure and ultra-fast dynamics in solution and photo-induced processes. A continuous interplay between theory and experiment acts as a stimulus for the method development. With a combination of multi-configurational methods for spectrum simulations and dynamic sampling with AIMD simulations we can simulate both time-resolved spectra and intrinsic dynamical effects in resonant inelastic X-ray scattering. Guided by experiment and for the guidance of future experiments, I propose to simulate electrolyte solutions, excited-state dynamics in solution and dynamics in crystals. Thereby we can model X-ray and electron spectra containing information on electronic structure, excited-state molecular dynamics and molecular interactions. In some cases the simulations are also used to model infra-red vibrational spectra, in order to investigate hydrogen bond dynamics and to create a theoretical link between different experimental probes.