首页 | 本学科首页   官方微博 | 高级检索  
     检索      


Time-dependent i-DFT exchange-correlation potentials with memory: applications to the out-of-equilibrium Anderson model
Authors:Stefan Kurth  Gianluca Stefanucci
Institution:1.Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Dpto. de Física de Materiales, Universidad del País Vasco UPV/EHU,San Sebastián,Spain;2.IKERBASQUE, Basque Foundation for Science,Bilbao,Spain;3.Donostia International Physics Center (DIPC),San Sebastián,Spain;4.Dipartimento di Fisica, Università di Roma Tor Vergata,Roma,Italy;5.INFN, Sezione di Roma Tor Vergata,Roma,Italy
Abstract: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.
Keywords:
本文献已被 SpringerLink 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号