Towards this end, in papers below, we have developed an approach called the Multi-Stage Ab Initio Quantum Wavepacket Dynamics (MS-AIWD) formalism to study electron delocalization and transport in open system. The method includes partitioning the time-dependent Schrodinger equation for the full donor-bridge-acceptor system into multiple “stages” through offsetting absorbing and emitting potentials. (See Figure to the right.) The absorbing/emitting potentials are chosen to rigorously cancel, and this effected an exact partitioning of the full system. The offsetting absorbing and emitting potential describes the coupling between the multiple stages and allows exchange of electron density between the donor, acceptor and bridge regions.

Posters describing some of this work: Poster 1. Poster 2.