Critical Assessment of Curvature-Driven Surface Hopping Algorithms.

ABSTRACT: Trajectory surface-hopping (TSH) methods have become the most used approach in nonadiabatic molecular dynamics. The increasingly popular curvature-driven schemes represent a subset of TSH based on the implicit local diabatization of potential energy surfaces. Their appeal partly stems from compatibility with machine-learning frameworks that often provide only local PES information. Here, we critically assess the limitations of these curvature-based algorithms by examining three challenging scenarios: (i) dynamics involving more than two strongly coupled electronic states; (ii) trivial crossings; and (iii) spurious transitions arising from small discontinuities in multireference potential energy surfaces. Furthermore, we extend the Landau-Zener surface hopping (LZSH) method beyond two-state

SUBMITTER: Jira T 

PROVIDER: S-EPMC12529913 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature