Dynamics of the Anderson impurity model: benchmarking a non-adiabatic exchange-correlation potential in time-dependent density functional theory
Abstract
In this comparative study we benchmark a recently developed non-adiabatic exchange-correlation potential within time-dependent density functional theory (TDDFT) (Phys.\ Rev.\ Lett.\ {\bf 120}, 157701 (2018)) by (a) validating the transient dynamics using a numerically exact density matrix renormalization group approach as well as by (b) comparing the -time, a typical linear response quantity, to upto second order perturbation theory results. As a testbed we use the dynamics of the single impurity Anderson model. These benchmarks show that the non-adiabatic functional yields quantitatively accurate results for the transient dynamics for temperatures of the order of the hybridization strength while the TDDFT -times quantitatively agree with those from second-order perturbation theory for temperatures which are large compared to the hybridization strength. Both results are particularly intriguing given the relatively low numerical cost of a TDDFT calculation (at least compared to exact approaches).
Keywords
Cite
@article{arxiv.1810.00183,
title = {Dynamics of the Anderson impurity model: benchmarking a non-adiabatic exchange-correlation potential in time-dependent density functional theory},
author = {Niklas Dittmann and Nicole Helbig and Dante M. Kennes},
journal= {arXiv preprint arXiv:1810.00183},
year = {2019}
}
Comments
7 pages, 5 figures