Laboratoire de Chimie Théorique, CNRS, Université Pierre et Marie Curie, 4 Place Jussieu, 75252 Paris, France.
Phys Rev Lett. 2009 Oct 16;103(16):166402. doi: 10.1103/PhysRevLett.103.166402. Epub 2009 Oct 12.
We present an alternative to the Kohn-Sham formulation of density-functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically expand the universal energy functional of the density in powers of a "coupling constant" that controls the magnitude of the kinetic energy. The problem of minimizing the energy is reduced to the solution of a strictly correlated electron problem in the presence of an effective potential, which in our theory plays the same role as the Kohn-Sham potential plays in the traditional formulation. We discuss several schemes for approximating the energy functional, and report preliminary results for low-density quantum dots.
我们提出了一种用于强相互作用电子系统基态性质的密度泛函理论的 Kohn-Sham 公式的替代方法。其思想是从零动能极限开始，并按“耦合常数”的幂系统地展开密度的普遍能量泛函，该常数控制着动能的大小。最小化能量的问题简化为在有效势存在下求解严格相关的电子问题，在我们的理论中，该有效势起着与传统公式中的 Kohn-Sham 势相同的作用。我们讨论了几种逼近能量泛函的方案，并报告了低密度量子点的初步结果。
