Project Grant 2311442

Award Date 7/1/23
Completion Date 6/30/26
Dollars Obligated $300K
Federal Grant Program
47.070
Assistance Type
Project Grant
Place of Performance
Norman, OK 73019, USA
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The National Science Foundation (NSF) Office of Advanced Cyberinfrastructure awarded a $299,798 Project Grant under the Computer and Information Science and Engineering program (CFDA 47.070) to the University of Oklahoma. The grant supports the development of an integrated software platform to simulate polariton photochemical and photophysical processes. Key elements include:

  • Implementation of software modules in open-source electronic structure packages to provide ab initio quantum mechanics and semi-empirical based descriptions for polaritonic states and dark states.
  • Development of surface-hopping and wavepacket-based polariton non-adiabatic quantum dynamics methods in open-source electron dynamics packages.
  • Integration of the electronic structure and non-adiabatic dynamics packages to enable efficient and accurate polariton quantum dynamics simulations.

The University of Rochester is a sub-awardee and will collaborate with the University of Oklahoma to develop interface codes and implement the polariton quantum dynamics simulation methods. The project aims to facilitate simulations of time-dependent polariton quantum dynamics, which is crucial for understanding the new principles in the emerging field of polariton chemistry. The award period is from July 1, 2023 to June 30, 2026.

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