Suppr超能文献

高级关联泛函:在块状材料和局域体系中的应用。

Advanced correlation functionals: application to bulk materials and localized systems.

作者信息

García-González P, Fernández J J, Marini Andrea, Rubio Angel

机构信息

Departamento de Física Fundamental, Universidad Nacional de Educación a Distancia, Apartado 60.141, E-28080 Madrid, Spain.

出版信息

J Phys Chem A. 2007 Dec 13;111(49):12458-65. doi: 10.1021/jp0746998. Epub 2007 Oct 12.

Abstract

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.

摘要

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。

文献AI研究员

20分钟写一篇综述,助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型,支持多种主流文档格式。

立即体验