Physical signatures of discontinuities of the time-dependent exchange-correlation potential

Abstract

The exact exchange-correlation (XC) potential in time-dependent density-functional theory (TDDFT) is known to develop steps and discontinuities upon change of the particle number in spatially confined regions or isolated subsystems. We demonstrate that the self-interaction corrected adiabatic local-density approximation for the XC potential has this property, using the example of electron loss of a model quantum well system. We then study the influence of the XC potential discontinuity in a real-time simulation of a dissociation process of an asymmetric double quantum well system, and show that it dramatically affects the population of the resulting isolated single quantum wells. This indicates the importance of a proper account of the discontinuities in TDDFT descriptions of ionization, dissociation or charge transfer processes.

17 pages, 6 figures

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• Electronic transport in molecular junctions: The generalized Kadanoff-Baym ansatz with initial contact and correlations
• Dynamical self-stabilization of the Mott insulator: Time evolution of the density and entanglement entropy of out-of-equilibrium cold fermion gases
• Local density approximations from finite systems
• Derivative of the Lieb definition for the energy functional of density functional theory with respect to the particle number and the spin number
• Time-resolved impurity-invisibility in graphene nanoribbons