Extension of the Source-Sink Potential (SSP) approach for multi-channel conductance calculations

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 H\"{u}ckel Hamiltonian to describe the $\pi$ 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).