Density-functional thermochemistry .4. A new dynamical correlation functional and implications for exact-exchange mixing
Density-functional thermochemistry .4. A new dynamical correlation functional and implications for exact-exchange mixing
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DOI：
10.1063/1.470829
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发表时间：
1996-01-15
影响因子：
4.4
通讯作者：
Becke, AD
中科院分区：
文献类型：
--
作者：
Becke, AD
根据现有泛函不能完全满足的一些简单而关键的要求，构造了一种新的动态关联泛函。新泛函给出了良好的原子关联能，并与以前的梯度校正交换泛函和Exact：交换混合一起，在Pople及其同事的G2基准中表现出优异的热化学性能。(C)1996年美国物理研究所。
A new dynamical correlation functional is constructed subject to a small number of simple, yet key, requirements not ail satisfied by existing functionals in the literature. The new functional gives good atomic correlation energies, and, in conjunction with previous gradient-corrected exchange functionals and exact:exchange mixing, excellent thermochemistry in the G2 benchmarks of Pople and co-workers. (C) 1996 American Institute of Physics.