A NEW MIXING OF HARTREE-FOCK AND LOCAL DENSITY-FUNCTIONAL THEORIES
A NEW MIXING OF HARTREE-FOCK AND LOCAL DENSITY-FUNCTIONAL THEORIES
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DOI：
10.1063/1.464304
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发表时间：
1993-01-15
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
以前试图将联合收割机Hartree-Fock理论与局域密度泛函理论结合起来，但在分子成键中的应用并不成功。我们得到了一个新的耦合这两个理论，保持其简单性和计算效率，但大大提高了他们的预测能力。原子化能、电离势和质子亲合能的测试结果令人鼓舞，并讨论了今后的发展潜力。
Previous attempts to combine Hartree-Fock theory with local density-functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of these two theories that maintains their simplicity and computational efficiency, and yet greatly improves their predictive power. Very encouraging results of tests on atomization energies, ionization potentials, and proton affinities are reported, and the potential for future development is discussed.