ENSURING THE CONSTANCY OF THE CHEMICAL-POTENTIAL WITHIN THE LOCAL-DENSITY APPROXIMATION FOR EXCHANGE AND CORRELATION - IMPLICATIONS FOR NEAR-EDGE X-RAY-ABSORPTION FINE-STRUCTURE

被引：7

作者：

SHNEERSON, VL

TYSOE, WT

SALDIN, DK

机构：

[1] UNIV WISCONSIN, SURFACE STUDIES LAB, MILWAUKEE, WI 53201 USA

[2] UNIV WISCONSIN, DEPT PHYS, MILWAUKEE, WI 53201 USA

来源：

PHYSICAL REVIEW B | 1995年 / 51卷 / 19期

关键词：

D O I：

10.1103/PhysRevB.51.13015

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We investigate the correct implementation of the exchange-correlation potential for the excited core electron in near-edge x-ray-absorption fine structure (NEXAFS). We examine the effects on NEXAFS spectra of the ground-state Slater and excited-state Dirac-Hara exchange potentials and current implementations of the Hedin-Lundqvist exchange-correlation potential on the muffin-tin model. For a test case of gas-phase acetylene, we find good agreement with prior experimental spectra only with the Hedin-Lundqvist potential implemented on the local-density approximation with a Thomas-Fermi-like requirement of constancy of the chemical potential. © 1995 The American Physical Society.

引用

页码：13015 / 13022

页数：8

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