Accuracy of approximate kinetic energy functionals in the model of Kohn–Sham equations with constrained electron density: The FH⋅⋅⋅NCH complex as a test case
Accuracy of approximate kinetic energy functionals in the model of Kohn–Sham equations with constrained electron density: The FH⋅⋅⋅NCH complex as a test case
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具有约束电子密度的 Kohn-Sham 方程模型中近似动能泛函的精度：FH⋅⋅⋅NCH 复形作为测试用例
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发表时间：
1996
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通讯作者：
J. Weber
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作者：
T. Wesołowski;H. Chermette;J. Weber
线性氢键FH的基态性质NCH络合物是通过具有约束电子密度的Kohn-Sham方程（KSCED）的“冻结-解冻”循环来研究的[T. A. Wesolowski和J. Weber，Chem. Phys. Lett. 248，71，（1996）]。对于几个几何形状的复杂的电子密度和总能量进行比较，通过标准的Kohn-Sham计算得到的。比较几个梯度相关的近似动能泛函应用在KSCED方程的精度进行评估。结果表明，用Perdew和Wang提出的交换能解析形式的泛函[J. P. Perdew和Y. Wang在Electronic Structure of Solids '91中，由P. Ziesche和H. Schrig（Academie Verlag，柏林，1991），第11页]，并由Lembarki和Chermette对动能进行参数化[A. Lembarki和H. Chermette，Phys.Rev.A50，5328（1994）]。围绕互动.
Ground‐state properties of a linear hydrogen‐bonded FH...NCH complex are studied by means of the ‘‘freeze‐and‐thaw’’ cycle of Kohn–Sham Equations with constrained electron density (KSCED) [T. A. Wesolowski and J. Weber, Chem. Phys. Lett. 248, 71, (1996)]. For several geometries of the complex, the electron density and the total energy are compared to the ones obtained by means of the standard Kohn–Sham calculations. The comparisons are made to assess the accuracy of several gradient dependent approximate kinetic energy functionals applied in the KSCED equations. It was found that the closest results to the Kohn–Sham ones were obtained with the functional whose analytical form was proposed by Perdew and Wang for exchange energy [J. P. Perdew and Y. Wang in Electronic Structure of Solids ’91, edited by P. Ziesche and H. Eschrig (Academie Verlag, Berlin, 1991), p. 11] and parametrized by Lembarki and Chermette for kinetic energy [A. Lembarki and H. Chermette, Phys. Rev. A 50, 5328 (1994)]. Around the interac...