密度泛函理论中电子气的二维坍缩
Collapse of the Electron Gas to Two Dimensions in Density Functional Theory
摘要：
局域和半局域密度泛函近似的交换相关能量失败严重的准二维电子气的零厚度限制，密度变化是迅速的几乎无处不在。在这里，我们表明，一个完全非局部的第五梯级功能，非均匀的Singwi-Tosi-Land-Sjölander（STLS）的方法，它采用占用和未占用的Kohn-Sham轨道，恢复真正的二维STLS极限，似乎是非常准确的任何厚度的板（因此为维交叉）。我们还表明，这种良好的行为只是部分原因是由于使用的完全准确的交换能。
英文摘要：
Local and semilocal density-functional approximations for the exchange-correlation energy fail badly in the zero-thickness limit of a quasi-two-dimensional electron gas, where the density variation is rapid almost everywhere. Here we show that a fully nonlocal fifth-rung functional, the inhomogeneous Singwi-Tosi-Land-Sjölander (STLS) approach, which employs both occupied and unoccupied Kohn-Sham orbitals, recovers the true two-dimensional STLS limit and appears to be remarkably accurate for any thickness of the slab (and thus for the dimensional crossover). We also show that this good behavior is only partly due to the use of the full exact exchange energy.
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