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arXiv 0902.1164cond-mat.mes-hallcond-mat.mtrl-sciphysics.chem-ph
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含时交换关联势不连续性的物理特征

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

Daniel Vieira, K. Capelle, C. A. Ullrich

摘要:

含时密度泛函理论(TDDFT)中的精确交换关联势(XC势)在空间受限区域或孤立子系统中随着粒子数的变化会产生台阶和不连续性。我们证明了自相互作用校正的绝热局域密度近似的XC势具有这种性质,使用的例子中的电子损失的模型量子阱系统。然后,我们研究的XC势的不连续性的非对称双量子阱系统的解离过程的实时模拟的影响,并表明,它显着地影响所产生的孤立的单量子阱的人口。这表明了在电离、离解或电荷转移过程的TDDFT描述中适当考虑不连续性的重要性。

英文摘要:

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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