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DIPC–PAMS theory workshop

Towards reality in modelling of molecular electronics

June 13-17, 2016 ▪ Donostia-San Sebastián, Spain

Invited talk

Functional theories of thermoelectric phenomena

Massimiliano Di Ventra

Department of Physics, University of California San Diego, La Jolla, CA 92093-0319 USA

I will discuss non-equilibrium density functional theories of local temperatures and associated heat currents that are particularly suited for the study of thermoelectric phenomena. In one case, I will introduce a functional theory of open quantum systems [1] that allows for the study of local temperatures by the introduction of local thermal probes. In another [2], we couple the local temperature field to an energy density operator. I will also provide predictions on the local temperature oscillations in atomic wires [3], carbon nano-ribbons and graphene junctions [4], and discuss similarities and differences between the different local temperature definitions in the strongly-correlated regime [5].

[1] M. Di Ventra and R. D'Agosta, Phys. Rev. Lett. 98, 226403 (2007).

[2] F. Eich, G. Vignale and M. Di Ventra, Phys. Rev. Lett. 112, 196401 (2014).

[3] Y. Dubi and M. Di Ventra, Nano Lett. 9, 97 (2008).

[4] J. P. Bergfield, M. A. Ratner, C. A. Stafford, and M. Di Ventra, Phys. Rev. B 91, 125407 (2015).

[5] L. Z. Ye, D. Hou, X. Zheng, Y.J. Yan, and M. Di Ventra, Phys. Rev. B 91, 205106 (2015).