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Correlation kinetic energy of many-electron systems: a modified Colle-Salvetti approach

机译:多电子系统的相关动能:一种改进的   Colle-salvetti方法

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摘要

The Colle and Salvetti approach [Theoret. Chim. Acta, 37, 329 (1975)] to thecalculation of the correlation energy of a system is modified in order toexplicitly include into the theory the kinetic contribution to the correlationenergy. This is achieved by deducing from a many electrons wave function,including the correlation effects via a Jastrow factor, an approximateexpression of the one-electron reduced density matrix. Applying the latter tothe homogeneous electron gas, an analytic expression of the correlation kineticenergy is derived. The total correlation energy of such a system is thendeduced from its kinetic contribution inverting a standard procedure. Atvariance of the original Colle-Salvetti theory, the parameters entering in boththe kinetic correlation and the total correlation energies are determinedanalytically, leading to a satisfactory agreement with the results of Perdewand Wang [Phys. Rev. B 45, 13244 (1992)]. The resulting (parameter-free)expressions give rise to a modified-local-density approximation that can beused in self-consistent density-functional calculations. We have performed suchcalculations for a large set of atoms and ions and we have found results forthe correlation energies and for the ionization potentials which improve thoseof the standard local-density approximation.
机译:Colle和Salvetti方法[Theoret。詹。 Acta,37,329(1975)]对系统的相关能量的计算进行了修改,以明确地将对相关能量的动力学贡献纳入理论。这是通过从许多电子波函数推导出来的,包括通过Jastrow因子的相关效应,即单电子降密度矩阵的近似表达式。将后者应用于均质电子气,推导了相关动能的解析表达式。然后,通过将标准过程转化为动力学贡献来推导该系统的总相关能量。原始的Colle-Salvetti理论不变,通过解析确定动力学相关和总相关能量中输入的参数,从而与Perdewand Wang的结果令人满意。 Rev.B 45,13244(1992)]。所得的(无参数)表达式会产生可用于自洽密度函数计算的局部密度近似值。我们对大量的原子和离子进行了这样的计算,并且发现了相关能量和电离势的结果,这些结果改善了标准局部密度近似值。

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