Understanding Charge Dynamics in Dense Electronic Manifolds in Complex Environments.

ABSTRACT: Photoinduced charge transfer (CT) excited states and their relaxation mechanisms can be highly interdependent on the environment effects and the consequent changes in the electronic density. Providing a molecular interpretation of the ultrafast (subpicosecond) interplay between initial photoexcited states in such dense electronic manifolds in condensed phase is crucial for improving and understanding such phenomena. Real-time time-dependent density functional theory is here the method of choice to observe the charge density, explicitly propagated in an ultrafast time domain, along with all time-dependent properties that can be easily extracted from it. A designed protocol of analysis for real-time electronic dynamics to be applied to time evolving electronic density related properties to c

SUBMITTER: Perrella F 

PROVIDER: S-EPMC9878732 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature