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arxiv: 1810.00183 · v1 · pith:ERD4UCN5new · submitted 2018-09-29 · ❄️ cond-mat.stat-mech · cond-mat.mtrl-sci· cond-mat.str-el

Dynamics of the Anderson impurity model: benchmarking a non-adiabatic exchange-correlation potential in time-dependent density functional theory

classification ❄️ cond-mat.stat-mech cond-mat.mtrl-scicond-mat.str-el
keywords dynamicstheorydensityfunctionalnon-adiabaticresultstddftanderson
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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 $RC$-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 $RC$-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).

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