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非局域范德瓦尔斯密度泛函:越简单越好。

Nonlocal van der Waals density functional: the simpler the better.

机构信息

Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.

出版信息

J Chem Phys. 2010 Dec 28;133(24):244103. doi: 10.1063/1.3521275.

Abstract

We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors of a similar type. The functional has a tractable and robust analytic form that lends itself to efficient self-consistent implementation. When paired with an appropriate exchange functional, our nonlocal correlation model yields accurate interaction energies of weakly-bound complexes, not only near the energy minima but also far from equilibrium. Our model exhibits an outstanding precision at predicting equilibrium intermonomer separations in van der Waals complexes. It also gives accurate covalent bond lengths and atomization energies. Hence the functional proposed in this work is a computationally inexpensive electronic structure tool of broad applicability.

摘要

我们设计了一种非局域相关能量泛函,它仅使用电子密度作为输入,以无缝的方式描述整个色散相互作用范围。新泛函比以前类似类型的泛函简单得多。该泛函具有可处理和稳健的解析形式,适用于高效的自洽实现。当与适当的交换泛函结合使用时,我们的非局域相关模型可以为弱束缚复合物的相互作用能提供准确的结果,不仅在能量极小值附近,而且在远离平衡的情况下也是如此。我们的模型在预测范德华复合物中平衡的单体间分离方面表现出出色的精度。它还给出了准确的共价键长和原子化能。因此,这项工作中提出的泛函是一种具有广泛适用性的计算成本低廉的电子结构工具。

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