Berlin 2024 – scientific programme

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O: Fachverband Oberflächenphysik

O 10: Focus Session: Frontiers of Electronic-Structure Theory – Advances in Time-Dependent and Nonequilibrium Ab Initio Methods II

O 10.1: Talk

Monday, March 18, 2024, 15:00–15:15, HE 101

Thermoelectric efficiency in multiterminal quantum thermal machines from steady-state density functional theory — •Nahual Sobrino¹, Roberto D'Agosta^1,2, and Stefan Kurth^1,2,3 — ¹Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Departamento de Polímeros y Materiales Avanzados: Física, Química y Tecnología, Basque Country University UPV/EHU, San Sebastián, Spain — ²IKERBASQUE, Basque Foundation for Science, Bilbao, Spain — ³Donostia International Physics Center, San Sebastián, Spain

Steady-state density Functional Theory for electronic and thermal transport (iq-DFT) is a formalism to describe open quantum systems in nonequilibrium steady states. iq-DFT relies on the one-to-one map between the set of "density" variables (particle density, electrical, and heat current) and the set of "potentials" (local potential, applied voltage, and thermal gradient). The resulting Kohn-Sham system features three exchange-correlation (xc) potentials: a local xc potential, an xc contribution to the voltage, and an xc contribution to the thermal gradient. In the linear-response regime, we arrive at exact expressions for the many-body transport coefficients and thermoelectric efficiency purely in terms of quantities accessible to iq-DFT. We generalize iq-DFT to the multitermal situation and apply the formalism to a multiterminal interacting quantum dot in the Coulomb blockade regime for which accurate parametrizations of the xc kernel matrix are given, allowing us to study the thermoelectric efficiency and output power of the multiterminal system.

Keywords: Transport phenomena; Coulomb blockade; Thermoelectric effects; Density functional theory