1ST-GRADIENT CORRECTIONS IN THOMAS-FERMI THEORY

被引：15

作者：

CHATTARAJ, PK

机构：

[1] Department of Chemistry, Indian Institute of Technology

来源：

PHYSICAL REVIEW A | 1990年 / 41卷 / 11期

关键词：

D O I：

10.1103/PhysRevA.41.6505

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Modifications of the first-gradient correction to the Thomas-Fermi kinetic-energy (KE) functional have been proposed based on its global correlation with the Weizsäcker energy functional. The self-consistent solution of the Thomas-Fermi-Dirac equation containing the modified first-gradient KE functional and a Wigner-type local-correlation-energy functional leads to acceptable energy values when one considers the computational simplicity. © 1990 The American Physical Society.

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页码：6505 / 6508

页数：4

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