ON THE ACCURACY OF THE WAVE-FUNCTIONS CALCULATED BY LAPW METHOD

被引：8

作者：

KRASOVSKII, EE ^{[1
]}

NEMOSHKALENKO, VV ^{[1
]}

ANTONOV, VN ^{[1
]}

机构：

[1] MAX PLANCK INST FESTKORPERFORSCH, W-7000 STUTTGART 80, GERMANY

来源：

ZEITSCHRIFT FUR PHYSIK B-CONDENSED MATTER | 1993年 / 91卷 / 04期

关键词：

71.25; T[!sub]n[!/sub;

D O I：

10.1007/BF01316824

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The accuracy and the convergence properties of LAPW wavefunctions are studied using Be metal as an example. We show that radial part of the s-component of wavefunction inside the muffin-tin sphere differs substantially from the exact solution to the radial Schrodinger equation. We find that LAPW method underestimates the energy expectation value in the interstitial region. The inaccuracy of the well-converged wavefunctions occasionally produces significant errors in momentum matrix elements.

引用

页码：463 / 466

页数：4

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