https://doi.org/10.1140/epjb/e2018-90162-1
Regular Article
Time-dependent i-DFT exchange-correlation potentials with memory: applications to the out-of-equilibrium Anderson model★
1
Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Dpto. de Física de Materiales, Universidad del País Vasco UPV/EHU,
Av. Tolosa 72,
20018
San Sebastián, Spain
2
IKERBASQUE, Basque Foundation for Science,
Maria Diaz de Haro 3,
48013
Bilbao, Spain
3
Donostia International Physics Center (DIPC),
Paseo Manuel de Lardizabal 4,
20018
San Sebastián, Spain
4
Dipartimento di Fisica, Università di Roma Tor Vergata,
Via della Ricerca Scientifica 1,
00133
Roma, Italy
5
INFN, Sezione di Roma Tor Vergata,
Via della Ricerca Scientifica 1,
00133
Roma, Italy
a e-mail: stefan.kurth@ehu.es
Received:
13
March
2018
Received in final form:
20
April
2018
Published online: 13
June
2018
We have recently put forward a steady-state density functional theory (i-DFT) to calculate the transport coefficients of quantum junctions. Within i-DFT it is possible to obtain the steady density on and the steady current through an interacting junction using a fictitious noninteracting junction subject to an effective gate and bias potential. In this work we extend i-DFT to the time domain for the single-impurity Anderson model. By a reverse engineering procedure we extract the exchange-correlation (xc) potential and xc bias at temperatures above the Kondo temperature TK. The derivation is based on a generalization of a recent paper by Dittmann et al. [N. Dittmann et al., Phys. Rev. Lett. 120, 157701 (2018)]. Interestingly the time-dependent (TD) i-DFT potentials depend on the system’s history only through the first time-derivative of the density. We perform numerical simulations of the early transient current and investigate the role of the history dependence. We also empirically extend the history-dependent TD i-DFT potentials to temperatures below TK. For this purpose we use a recently proposed parametrization of the i-DFT potentials which yields highly accurate results in the steady state.
© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2018