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Updated: Jun 22, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Physical signatures of discontinuities of the time-dependent exchange-correlation potential
Daniel Vieira1, K Capelle, C A Ullrich
1Departamento de Física e Informática, Instituto de Física de São Carlos, Universidade de São Paulo, Caixa Postal 369, São Carlos, São Paulo, 13560-970, Brazil.
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.
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