Adiabatic and local approximations for the Kohn-Sham potential in time-dependent Hubbard chains

L. Mancini, J. D. Ramsden, M. J. P. Hodgson, and R. W. Godby
Phys. Rev. B 89, 195114 – Published 9 May 2014

Abstract

We obtain the exact Kohn-Sham potentials VKS of time-dependent density-functional theory for one-dimensional Hubbard chains, driven by a dc external field, using the time-dependent electron density and current density obtained from exact many-body time evolution. The exact Vxc is compared to the adiabatically exact Vxcad and the “instantaneous ground state” Vxcigs. The latter is shown to work effectively in some cases when the former fails. Approximations for the exchange-correlation potential Vxc and its gradient, based on the local density and on the local current density, are also considered and both physical quantities are observed to be far outside the reach of any possible local approximation. Insight into the respective roles of ground-state and excited-state correlation in the time-dependent system, as reflected in the potentials, is provided by the pair correlation function.

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  • Received 7 January 2014
  • Revised 9 April 2014

DOI:https://doi.org/10.1103/PhysRevB.89.195114

©2014 American Physical Society

Authors & Affiliations

L. Mancini*

  • Department of Physics, University of York, Heslington, York YO10 5DD, United Kingdom and University of Bologna, Department of Physics and Astronomy, viale Berti Pichat 6/2 40127, Bologna, Italy

J. D. Ramsden, M. J. P. Hodgson, and R. W. Godby

  • Department of Physics, University of York, Heslington, York YO10 5DD, United Kingdom

  • *Present address: Groupe de Physique des Matériaux, UMR CNRS 6634, University of Rouen, 76801 St. Etienne du Rouvray, France.

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Vol. 89, Iss. 19 — 15 May 2014

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