Electronically nonadiabatic dynamics plays an important role in many processes of interest including electronic energy and charge transfer and photochemistry which have applications such as organic photovoltaics and light-harvesting biological systems. The exponential scaling of the computational effort with system size makes a fully quantum-mechanical description of an electronically nonadiabatic process impossible when it takes place in a complex condensed phase molecular system. As a result, the most commonly used approaches for modeling the rates of electronically nonadiabatic processes are based on Marcus theory or Fermi's golden rule (FGR). However, Marcus theory has many restrictions for the systems it can adequately describe. The development of generalized quantum master equation (GQME) methods fills this gap within charge transfer dynamics. GQME methods work both in between and at the weak and strong coupling limits, offering a necessary flexibility when the level of coupling in the system is either unknown or between these extremes. 

Simulating electronically nonadiabatic dynamics via the generalized quantum master equation

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.