Molecular dynamics simulation using time-dependent density functional theory: An application to the light-harvesting function in a methane–lithium system

Abstract

Energy transfer between molecules is considered to be one of the most fundamental processes in photochemical phenomena such as light-harvesting function. Carrying out electronic and molecular dynamics simulation of a two-molecule (CH4 and Li2) system, we find that one-way energy transfer occurs from CH4 to Li2 by the one-by-one electron and hole transfer when an electron on the CH4 side is excited by a light absorption. In addition, we confirm that the probability of the energy transfer increases when atomic nuclei are freely relaxed or Li2 has a finite initial velocity.