This repo contains the codes of equilibrium Fermi's Golden Rule charge transfer rate constants (E-FGR) and nonequilibrium Fermi's Golden Rule charge transfer rates (NE-FGR) for spin-boson systems with Condon and non-Condon diabatic couplings. The linearized semiclassical (LSC) approximation was applied in the derivation of the theory. It is worth-mentioning that a hierarchy of approximations from LSC to the classic Marcus theory is proposed and benchmarked. The new strategies allow one to calculate charge transfer rates and rate constants directly from molecular dynamics simulations and can be extended to large-scales complex light-harvesting systems. An application to an organic photovoltaic system can be found in Paper 5.
These programs are based on the following papers:
| E-FGR | NE-FGR | |
|---|---|---|
| Condon | Paper 1 | Paper 2 |
| non-Condon | Paper 3 | Paper 4 |
- Xiang Sun and Eitan Geva, Equilibrium Fermi’s Golden Rule Charge Transfer Rate Constants in the Condensed Phase: The Linearized Semiclassical Method vs Classical Marcus Theory, J. Phys. Chem. A 120, 2976-2990 (2016).
- Xiang Sun and Eitan Geva, Nonequilibrium Fermi’s Golden Rule Charge Transfer Rates via the Linearized Semiclassical Method, J. Chem. Theory Comput. 12, 2926-2941 (2016).
- Xiang Sun and Eitan Geva, Non-Condon Equilibrium Fermi’s Golden Rule Electronic Transition Rate Constants via the Linearized Semiclassical Method, J. Chem. Phys. 144, 244105 (2016).
- Xiang Sun and Eitan Geva, Non-Condon Nonequilibrium Fermi’s Golden Rule Rates from the Linearized Semiclassical Method, J. Chem. Phys. 145, 064109 (2016).
- Xiang Sun, Pengzhi Zhang, Yifan Lai, Kyle L. Williams, Margaret S. Cheung, Barry D. Dunitz, Eitan Geva, Computational Study of Charge Transfer Dynamics in the Carotenoid-Porphyrin-C60 Molecular Triad Dissolved in Tetrahydrofuran and Its Spectroscopic Signature, J. Phys. Chem. C 122, 11288-11299 (2018).