Probing the sensitivity of ab initio multiple spawning to its parameters.

ABSTRACT: Full multiple spawning (FMS) offers a strategy to simulate the nonadiabatic dynamics of molecular systems by describing their nuclear wavefunctions by a linear combination of coupled trajectory basis functions (TBFs). Applying a series of controlled approximations to the full multiple spawning (FMS) equations leads to the ab initio multiple spawning (AIMS), which is compatible with an on-the-fly propagation of the TBFs and an accurate description of nonadiabatic processes. The AIMS strategy and its numerical implementations, however, rely on a series of user-defined parameters. Herein, we investigate the influence of these parameters on the electronic-state population of two molecular systems- trans-azomethane and a two-dimensional model of the butatriene cation. This work highlight

SUBMITTER: Lassmann Y 

PROVIDER: S-EPMC10382418 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature