Toward reliable adiabatic connection models free from adjustable parameters
Toward reliable adiabatic connection models free from adjustable parameters
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DOI：
10.1016/s0009-2614(97)00651-9
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发表时间：
1997-08-01
影响因子：
2.8
通讯作者：
Barone, V
中科院分区：
文献类型：
--
作者：
Adamo, C;Barone, V
方法植根于绝热连接定理提供了一个显着的改进标准密度泛函近似。其中，最成功的模型是所谓的B3 LYP泛函，其包括通过最佳拟合原子化能量优化的三个经验参数。我们引入了相关的泛函BILYP，其中Hartree-Fock和密度泛函交换之间的比率从纯理论考虑先验地确定，并且没有进一步的参数存在。在标准分子数据喷射和一些“微妙”的化学系统上获得的数值结果表明，该模型具有基本相同的性能的B3 LYP模型，但在一个更令人满意的理论框架。(C)1997年Elsevier Science B.V.
Methods rooted in the adiabatic connection theorem offer a significant improvement over standard density functional approximations. Among them, the most successful model is the so-called B3LYP functional, which include, three empirical parameters optimized by a best fit to atomization energies, We introduce a related functional, BILYP, in which the ratio between Hartree-Fock and density functional exchange is determined a priori from purely theoretical considerations and no further parameters are present, The numerical results obtained on standard molecular data jet and on some 'delicate' chemical systems indicate that this model has essentially the same performance as the B3LYP model, but within a more satisfactory theoretical framework. (C) 1997 Elsevier Science B.V.