A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations
A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations
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DOI：
10.1063/1.2768530
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发表时间：
2007-09-28
影响因子：
4.4
通讯作者：
Johnson, Erin R.
中科院分区：
文献类型：
--
作者：
Becke, Axel D.;Johnson, Erin R.
在以前的工作中，我们已经介绍了确切的交换为基础的密度泛函模型的动力学，非动力学和色散相关性。然而，我们还没有能够将这些模型联合收割机组合成一个单一的能量泛函。问题是货车德瓦耳斯复合物中的相互作用曲线太排斥了。一个简单的解决方案，提出了在目前的工作中产生的所有化学相互作用，从最弱的（分散）到最强的（分子键）的确切的交换为基础的能量功能。(C)2007年，美国物理学会。
In previous work we have introduced exact-exchange-based density-functional models of dynamical, nondynamical, and dispersion correlations. We have not yet, however, been able to combine these models into a single energy functional. The problem is that interaction curves in van der Waals complexes are too repulsive. A simple solution is proposed in the present work resulting in an exact-exchange-based energy functional for all chemical interactions, from the weakest (dispersion) to the strongest (molecular bonds). (C) 2007 American Institute of Physics.