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Brief review related to the foundations of time-dependent density functional theory

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Abstract

The electron density n(r,t), which is the central tool of time-dependent density functional theory, is presently considered to be derivable from a one-body time-dependent potential V(r,t), via one-electron wave functions satisfying a time-dependent Schrödinger equation. This is here related via a generalized equation of motion to a Dirac density matrix now involving t. Linear response theory is then surveyed, with a special emphasis on the question of causality with respect to the density dependence of the potential. Extraction of V(r,t) for solvable models is also proposed.

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Acknowledgments

We wish to acknowledge that the present article was brought to fruition during a visit of both authors to the Division of Molecular Biophysics at the German Cancer Research Center (DKFZ). It is a pleasure to thank Professor S. Suhai for generous hospitality and for arranging a Scholarship to support the visit. Finally NHM thanks Prof. A. Rubio for valuable discussions pertaining to charge-transfer excitations.

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Authors and Affiliations

  1. Bremen Center for Computational Materials Science, Am Fallturm 1a, 28359, Bremen, Germany

    Thomas A. Niehaus

  2. Department of Physics, University of Antwerp, Antwerp, Belgium

    Norman H. March

  3. Oxford University, Oxford, England

    Norman H. March

Authors
  1. Thomas A. Niehaus
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  2. Norman H. March
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Correspondence to Thomas A. Niehaus.

Additional information

Dedicated to Professor Sandor Suhai on the occasion of his 65th birthday and published as part of the Suhai Festschrift Issue.

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Niehaus, T.A., March, N.H. Brief review related to the foundations of time-dependent density functional theory. Theor Chem Acc 125, 427–432 (2010). https://doi.org/10.1007/s00214-009-0578-0

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