2021 journal article

Reduced-dimensional surface hopping with offline–online computations

Physical Chemistry Chemical Physics.

By: Z. Morrow  n, H. Kwon  n, C. Kelley n  & E. Jakubikova  n

TL;DR: This work describes a method for surface hopping that uses only important reaction coordinates, performs all expensive evaluations of the true PESs and couplings only once before simulating dynamics (offline), and then queries the stored values during the surface hopping simulation (online). (via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (Web of Science; OpenAlex)
Source: ORCID
Added: August 27, 2021

We simulate the photodissociation of azomethane with a fewest-switches surface hopping method on reduced-dimensional potential energy surfaces constructed with sparse grid interpolation.