Cumulative Surface Hopping

Shane Parker and Colin Schiltz (CWRU 2021) publish an article in The Journal of Chemical Physics describing a new perspective to the trajectory surface hopping concept–a powerful approach to simulating photochemical reactions–that can reduce the computational cost and improve computational reproducibility. The article was selected as an Editor’s Choice and highlighted in a Scilight article titled “Photochemistry simulations dramatically improve reliability and reproducibility.” The research publication is titled “Surface hopping with cumulative probabilities: even sampling and improved reproducibility.”