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基于范围分离的绝热连接涨落耗散密度泛函理论

Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation.

作者信息

Toulouse Julien, Gerber Iann C, Jansen Georg, Savin Andreas, Angyán János G

机构信息

Laboratoire de Chimie Théorique, UPMC Univ Paris 06 and CNRS, 75005 Paris, France.

出版信息

Phys Rev Lett. 2009 Mar 6;102(9):096404. doi: 10.1103/PhysRevLett.102.096404. Epub 2009 Mar 3.

Abstract

An adiabatic-connection fluctuation-dissipation theorem approach based on a range separation of electron-electron interactions is proposed. It involves a rigorous combination of short-range density-functional and long-range random phase approximations. This method corrects several shortcomings of the standard random phase approximation and it is particularly well suited for describing weakly bound van der Waals systems, as demonstrated on the challenging cases of the dimers Be2 and Ne2.

摘要

提出了一种基于电子-电子相互作用范围分离的绝热连接涨落耗散定理方法。它涉及短程密度泛函和长程随机相位近似的严格结合。该方法纠正了标准随机相位近似的几个缺点,并且特别适合于描述弱束缚的范德华体系,如在具有挑战性的Be2和Ne2二聚体案例中所证明的那样。

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