Baerends E J
Theoretische Chemie, FEW, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.
Phys Rev Lett. 2001 Sep 24;87(13):133004. doi: 10.1103/PhysRevLett.87.133004. Epub 2001 Sep 11.
Whereas the wave function of the dissociated H(2) molecule is easily obtained, an exact treatment of this system has not yet been given in density functional theory. We propose an orbital dependent exchange-correlation functional that yields this exact Kohn-Sham solution. This type of functional offers an alternative to local-density and generalized gradient approximations and the prospects are indicated for treating with it some outstanding problems in density functional theory.
虽然解离的H₂分子的波函数很容易得到，但密度泛函理论尚未对该系统给出精确处理。我们提出一种依赖轨道的交换关联泛函，它能给出这种精确的科恩-沈（Kohn-Sham）解。这种类型的泛函为局域密度近似和广义梯度近似提供了一种替代方案，并指出了用它处理密度泛函理论中一些突出问题的前景。
