First-principles electronic transport calculations in finite elongated systems: A divide and conquer approach

Oded Hod, Juan E. Peralta, Gustavo E. Scuseria

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

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.

Original languageEnglish
Article number114704
JournalJournal of Chemical Physics
Volume125
Issue number11
DOIs
StatePublished - 2006

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