García-González P, Fernández J J, Marini Andrea, Rubio Angel
Departamento de Física Fundamental, Universidad Nacional de Educación a Distancia, Apartado 60.141, E-28080 Madrid, Spain.
J Phys Chem A. 2007 Dec 13;111(49):12458-65. doi: 10.1021/jp0746998. Epub 2007 Oct 12.
Time-dependent density functional theory (TDDFT) is an efficient method to evaluate excited-state properties of electron systems. However, it is not so well-known that it also provides a very accurate prescription to obtain correlation energies by using the so-called adiabatic connection fluctuation dissipation theorem (ACFDT). In this paper we present a detailed study of the ACFDT performance in bulk solids and jellium clusters. These results confirm the reliability of the ACFDT scheme and pave the way to future applications where standard implementations of the Kohn-Sham density functional theory dramatically fail, in particular to weakly bound systems and van der Waals complexes.
含时密度泛函理论(TDDFT)是评估电子系统激发态性质的一种有效方法。然而,鲜为人知的是,它还通过所谓的绝热连接涨落耗散定理(ACFDT)提供了一种非常精确的获取关联能的方法。在本文中,我们对ACFDT在体固体和均匀电子气团簇中的性能进行了详细研究。这些结果证实了ACFDT方案的可靠性,并为未来的应用铺平了道路,在这些应用中,Kohn-Sham密度泛函理论的标准实现会显著失效,特别是对于弱束缚系统和范德华复合物。