NONLOCAL EXCHANGE-ENERGY AND KINETIC-ENERGY DENSITY FUNCTIONALS FOR ELECTRONIC SYSTEMS - APPLICATION TO ATOMS AND IONS

被引：11

作者：

GLOSSMAN, MD ^{[1
]}

RUBIO, A ^{[1
]}

BALBAS, LC ^{[1
]}

ALONSO, JA ^{[1
]}

机构：

[1] UNIV VALLADOLID, DEPT FIS TEOR, E-47011 VALLADOLID, SPAIN

来源：

PHYSICAL REVIEW A | 1993年 / 47卷 / 03期

关键词：

D O I：

10.1103/PhysRevA.47.1804

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The nonlocal weighted-density approximation (WDA) to the exchange- and kinetic-energy functionals of many-electron systems, proposed several years ago by Alonso and Girifalco within the framework of density-functional theory, is used to compute the ground-state electronic density and the total energy of atoms and ions with filled or half-filled electronic shells. The results and the results of analogous calculations using the well-known Thomas-Fermi-Dirac-Weizsacker (TFDW) approximation for the kinetic (TFW) and exchange (D) energy density functionals are compared with Hartree-Fock values. A striking improvement of the total and exchange energies, of the density at the nucleus, and of the [r-1] expectation values is obtained within the WDA scheme. The local behavior of the WDA electronic- and kinetic-energy densities is also analyzed.

引用

页码：1804 / 1810

页数：7

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