Van der Waals density functional for general geometries -: art. no. 246401
Van der Waals density functional for general geometries -: art. no. 246401
复制标题
DOI：
10.1103/physrevlett.92.246401
复制
发表时间：
2004-06-18
影响因子：
8.6
通讯作者：
Lundqvist, BI
中科院分区：
文献类型：
--
作者：
Dion, M;Rydberg, H;Lundqvist, BI
提出了一种密度泛函理论中的方案，该方案提供了一种实用的方法来推广到无限制几何，该方法在分层几何中取得了一些成功[H。Rydberg等人，物理修订信函91，126402（2003）]。它包括货车范德瓦尔斯力在一个无缝的方式。通过扩展到二阶在一个精心选择的量包含在长程部分的相关功能，非局部相关表示的密度-密度相互作用公式。它包含一个相对简单的参数化内核，参数由局部密度及其梯度确定。建议的功能适用于稀有气体和苯二聚体，在那里它被证明给一个现实的描述。
A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [H. Rydberg et al., Phys. Rev. Lett. 91, 126402 (2003)]. It includes van der Waals forces in a seamless fashion. By expansion to second order in a carefully chosen quantity contained in the long-range part of the correlation functional, the nonlocal correlations are expressed in terms of a density-density interaction formula. It contains a relatively simple parametrized kernel, with parameters determined by the local density and its gradient. The proposed functional is applied to rare gas and benzene dimers, where it is shown to give a realistic description.