Abstract Submitted for the MAR10 Meeting of The American Physical Society Extension of the Source-Sink Potential (SSP) approach for multi- channel conductance calculations

Submitted for the MAR10 Meeting of The American Physical Society Extension of the Source-Sink Potential (SSP) approach for multichannel conductance calculations PHILIPPE ROCHELEAU, MATTHIAS ERNZERHOF, Universite de Montreal — In molecular electronics, molecules are connected to macroscopic contacts and the current passing through is studied as a function of the applied voltage. We focus on modeling the transmission of electrons through such a molecular electronic device (MED). Based on a simple Hückel Hamiltonian to describe the π electrons in conjugated systems, the SSP method [1,2,3] employs complex potentials to replace the wavefunction of the infinite contacts in a rigorous way. The initial SSP approach [4] was limited to two one-dimensional contacts, here we extend the approach to multiple channels, i.e., to two-dimensional contacts including transverse modes. We describe the development of the method and illustrate it with applications. References: [1] F. Goyer, M. Ernzerhof and M. Zhuang, J. Chem. Phys., 126, (2007) 144104. [2] M. Ernzerhof, J. Chem. Phys., 127, (2007) 204709. [3] B.T. Pickup and P.W. Fowler, Chem. Phys. Lett., 459, (2008) 198-202. [4] P. Rocheleau and M. Ernzerhof, J. Chem. Phys., 130 (17) (2009). Philippe Rocheleau Universite de Montreal Date submitted: 19 Nov 2009 Electronic form version 1.4