In collaboration with Leticia González and Sebastian Mai, we have implemented coherent switching with decay of mixing (CSDM) into the SHARC program. CSDM is a semiclassical nonadiabatic dynamics algorithm that incorporates advantages from both surface hopping and the semiclassical Ehrenfest method, and it allows a more accurate treatment than other semiclassical methods of the competition between coherence and decoherence. One can obtain our current modified SHARC program from our group software page: https://comp.chem.umn.edu/sharc-mn/. Now CSDM is can be used to study both internal conversion and intersystem crossing processes by using the SHARC approach, and it is easier to interface with electronic structure programs for direct dynamics.
“Implementation of Coherent Switching with Decay of Mixing into the SHARC Program” Y. Shu, L. Zhang, Z. S. Mai, S. Sun, L. González and D. G. Truhlar, Journal of Chemical Theory and Computation 16, 3464 (2020). doi.org/10.1021/acs.jctc.0c00112
