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Description of a homogeneous electron gas with simple functionals of the one-particle density matrix - art. no. 034503

机译:具有单粒子密度矩阵简单功能的均质电子气的描述-技术没有。 034503

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摘要

The momentum distributions of a homogeneous electron gas, arising from a simple one-matrix functional For the electron-electron repulsion energy that generalizes the Hartree-Fock and Goedecker-Umrigar approximations, are analyzed in detail. Their properties are found to depend strongly on the exponent beta that enters the functional. Smooth momentum distributions that, together with the corresponding energies per particle, exhibit simple scaling behavior with respect to the electron density rho, are obtained only for 4/5
机译:详细分析了由简单的一矩阵函数产生的均匀电子气的动量分布,该函数用于推广Hartree-Fock和Goedecker-Umrigar逼近的电子-电子排斥能。发现它们的性质在很大程度上取决于进入功能的指数β。仅针对4/5 <β<4/3且rho小于或等于(crit)(beta)才能获得平滑的动量分布,以及与每个粒子相应的能量有关的相对于电子密度rho的简单缩放行为)。 [参考:13]

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