Broadening of the derivative discontinuity in density functional theory.
Broadening of the derivative discontinuity in density functional theory.
复制标题
密度泛函理论中导数不连续性的拓宽。
DOI：
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发表时间：
2011
期刊：
影响因子：
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通讯作者：
P. Schmitteckert
中科院分区：
文献类型：
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作者：
F. Evers;P. Schmitteckert
我们澄清了密度泛函理论的一个重要方面，在量子系统中的导数不连续性（DD）的扩大，与波动的粒子数。我们的重点是一个相关的模型系统，单能级量子点的库仑阻塞制度。我们发现DD展宽受小参数Γ/U的控制，其中Γ是由于接触引起的能级展宽，U是充电能量的量度。我们的分析表明，Kondoesque波动有一种趋势，增加我们的模型中的DD加宽的两倍。
We clarify an important aspect of density functional theories, the broadening of the derivative discontinuity (DD) in a quantum system, with fluctuating particle number. Our focus is on a correlated model system, the single level quantum dot in the regime of the Coulomb blockade. We find that the DD-broadening is controlled by the small parameter Γ/U, where Γ is the level broadening due to contacting and U is a measure of the charging energy. Our analysis suggests that Kondoesque fluctuations have a tendency to increase the DD-broadening in our model by a factor of two.