Title:	Theoretical studies of ultra-fast molecular dynamics and electronic structure in liquids, superconductors and solar cells.
DNr:	SNIC 2018/1-4
Project Type:	SNIC Large Compute
Principal Investigator:	Michael Odelius <odelius@fysik.su.se>
Affiliation:	Stockholms universitet
Duration:	2018-07-01 – 2019-07-01
Classification:	10302 10304 10407
Homepage:	https://www.su.se/profiles/odelius
Keywords:

Abstract

In the project, we will study solution dynamics, photoinduced dynamics, electronic structure and hydrogen bonding in both fundamental investigations and for the purpose of energy related application such as solar cells. Ab initio molecular dynamics (AIMD) simulations, quantum chemical calculations 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 hydrogen bond dynamics in electrolyte solutions, and at metaloxide surfaces, excited-state dynamics in solution and charge carrier dynamics in solar cell materials. 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.