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Issue 22, 2009
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Physical signatures of discontinuities of the time-dependent exchange–correlation potential

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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.

Graphical abstract: Physical signatures of discontinuities of the time-dependent exchange–correlation potential

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Publication details

The article was received on 09 Feb 2009, accepted on 02 Apr 2009 and first published on 23 Apr 2009


Article type: Paper
DOI: 10.1039/B902613D
Citation: Phys. Chem. Chem. Phys., 2009,11, 4647-4654
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    Physical signatures of discontinuities of the time-dependent exchange–correlation potential

    D. Vieira, K. Capelle and C. A. Ullrich, Phys. Chem. Chem. Phys., 2009, 11, 4647
    DOI: 10.1039/B902613D

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