2021 journal article

Reduced-dimensional surface hopping with offline–online computations

Morrow, Z., Kwon, H.-Y., Kelley, C. T., & Jakubikova, E. (2021, August 19). Reduced-dimensional surface hopping with offline-online computations. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 8.

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

topics (OpenAlex): Cold Atom Physics and Bose-Einstein Condensates; nanoparticles nucleation surface interactions; Quantum, superfluid, helium dynamics
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)
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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.