Efficient linear-response method circumventing the exchange-correlation kernel: Theory for molecular conductance under finite bias

Daniel Neuhauser*, Roi Baer

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

Abstract

An iterative approach for calculating the frequency domain linear response of molecular systems within time-dependent density-functional theory is presented. The method completely avoids computing the exchange-correlation kernel which is typically the most expensive step for large systems. In particular, virtual orbitals are not needed. This approach may be useful for treating the response of large systems. We give an outline of the theory and a demonstration on a jellium model of an elliptic gold cluster. A detailed theory is appended discussing the computation of conductance and ac impedance of molecular junctions under bias.

Original languageEnglish
Article number204105
JournalJournal of Chemical Physics
Volume123
Issue number20
DOIs
StatePublished - 2005

Bibliographical note

Funding Information:
We thank the PRF, the NSF, and the Israel Science Foundation for support.

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