Consistent and Generalizable Effective Model Hamiltonian Framework for Studying Nonadiabatic Dynamics in the Condensed Phase.

ABSTRACT: Simulating nonadiabatic dynamics in complex, condensed-phase systems presents a formidable computational challenge, demanding the development of effective model Hamiltonians that capture the essential physics of electronic and nuclear interactions. This Review charts the evolution of such models, from the foundational two-state spin-boson model to multistate Frenkel exciton models, highlighting the limitations of traditional approaches, particularly the isolated bath assumption, which neglects crucial environmental correlations. We focus on the recently developed multistate harmonic (MSH) model, a general and consistent framework for mapping information from all-atom simulations onto an effective Hamiltonian. The MSH model overcomes the shortcomings of previous models by systematically sat

SUBMITTER: Liu Z 

PROVIDER: S-EPMC12746476 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature