Comparison of kinetic-energy density functionals.
Comparison of kinetic-energy density functionals.
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DOI：
10.1103/physreva.46.6920
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发表时间：
1992-12
期刊：
影响因子：
--
通讯作者：
Thakkar
中科院分区：
文献类型：
--
作者：
Thakkar
将 Roothaan-Hartree-Fock 自洽场 (SCF) 动能与从应用于 77 个分子的 SCF 电子密度的各种泛函获得的动能进行比较。最好的泛函比二阶梯度展开好得多，但需要进一步改进一个数量级，然后才能被认为对原子和分子的实际应用可靠。关于如何找到此类泛函提出了一些建议
Roothaan-Hartree-Fock self-consistent-field (SCF) kinetic energies are compared with kinetic energies obtained from various functionals applied to the SCF electron densities for a set of 77 molecules. The best functionals are much better than the second-order gradient expansion but need further improvement by an order of magnitude before they can be considered reliable for practical applications to atoms and molecules. Some suggestions are made as to how such functionals might be found