Multistate Reaction Coordinate Model for Charge and Energy Transfer Dynamics in the Condensed Phase.

ABSTRACT: Constructing multistate model Hamiltonians from all-atom electronic structure calculations and molecular dynamics simulations is crucial for understanding charge and energy transfer dynamics in complex condensed phases. The most popular two-level system model is the spin-boson Hamiltonian, where the nuclear degrees of freedom are represented as shifted normal modes. Recently, we proposed the general multistate nontrivial extension of the spin-boson model, i.e., the multistate harmonic (MSH) model, which is constructed by extending the spatial dimensions of each nuclear mode so as to satisfy the all-atom reorganization energy restrictions for all pairs of electronic states. In this work, we propose the multistate reaction coordinate (MRC) model with a primary reaction coordinate and seconda

SUBMITTER: Liu Z 

PROVIDER: S-EPMC10601487 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature