载流态交换能泛函的高斯近似：在二维系统中的应用
Gaussian approximations for the exchange-energy functional of current-carrying states: Applications to two-dimensional systems
摘要：
电子结构的计算通常是在密度泛函理论的框架内进行的，通常都取得了很大的成功。然而，对于降维的电子，仍然需要更好地近似交换相关能量泛函。此外，需要适当地描述载流状态的近似泛函的发展是一个额外的挑战。为了沿着这些方向取得进展，我们表明，简单而有效的交换能的表达式可以通过考虑的单体自旋密度矩阵的短程行为。几个二维系统的应用程序证实了所得到的近似的优良性能，并验证规范不变性的要求是非常重要的处理载流状态。
英文摘要：
Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the exchange-correlation energy functional. Furthermore, the need for properly describing current-carrying states represents an additional challenge for the development of approximate functionals. In order to make progress along these directions, we show that simple and efficient expressions for the exchange energy can be obtained by considering the short-range behavior of the one-body spin-density matrix. Applications to several two-dimensional systems confirm the excellent performance of the derived approximations, and verify the gauge-invariance requirement to be of great importance for dealing with current-carrying states.
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