title: First-principles electronic transport calculations in finite elongated systems: a divide and conquer approach.
abstract: We present a first-principles method for the evaluation of the transmittance probability and the coherent conductance through elongated systems composed of a repeating molecular unit and terminated at both ends. Our method is based on a divide and conquer approach in which the Hamiltonian of the elongated system can be represented by a block tridiagonal matrix, and therefore can be readily inverted. This allows us to evaluate the transmittance and the conductance using first-principles electronic structure methods without explicitly performing calculations involving the entire system. A proof of concept model based on a trans-polyacetylene chain bridging two aluminum leads indicates that our divide and conquer approach is able to capture all the features appearing in the transmittance probability curves obtained by a full scale calculation.
authors.affiliation: Department of Chemistry, Rice University, Houston, Texas 77005, USA. oded.hod@rice.edu
authors.forename: Oded
authors.initials: O
authors.lastname: Hod
authors.forename: Juan E
authors.initials: JE
authors.lastname: Peralta
authors.forename: Gustavo E
authors.initials: GE
authors.lastname: Scuseria