Correlated ab initio electron propagators in the study of molecular wires

摘要

Correlated ab initio electron propagators provide a systematic approach to treating correlation effects in the study of molecular wires. Some preliminary formal and computational steps toward the application of such methods to electron transport problems in nanoscience are presented. Retarded and advanced Green functions are expressed in terms of a general electron propagator for a bridge molecule. Terminal and Green function matrices of any rank may be employed. An analytical expression for the current depends on correlated electron binding energies, pole strengths, and Dyson orbitals that may be produced with readily available software. Calculations on benzene dithiolate between gold atoms illustrate the capabilities of this approach. (c) 2006 Wiley Periodicals, Inc.