Derivative Discontinuities in Time-Dependent Density-Functional Theory

Michael Mundt and Stephan Kümmel
Phys. Rev. Lett. 95, 203004 – Published 10 November 2005

Abstract

Based on the Runge-Gross theorem for ensembles we investigate the influence of particle-number-changes on the exchange-correlation potential in time-dependent density-functional theory. We show that the potential changes discontinuously when the particle number crosses an integer value. Real-time simulations of an atomic ionization process demonstrate that this discontinuity appears naturally in the theory of the time-dependent optimized effective potential. The importance of such a discontinuity for physical processes, even such ones in which the particle number is a constant, is discussed.

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  • Received 15 July 2005

DOI:https://doi.org/10.1103/PhysRevLett.95.203004

©2005 American Physical Society

Authors & Affiliations

Michael Mundt1 and Stephan Kümmel1,2

  • 1Max-Planck-Institut für Physik komplexer Systeme, Nöthnitzer Straße 38, D-01187 Dresden, Germany
  • 2Institut für Theoretische Physik, Universität Bayreuth, D-95440 Bayreuth, Germany

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Issue

Vol. 95, Iss. 20 — 11 November 2005

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