WAVELETS IN ELECTRONIC-STRUCTURE CALCULATIONS

被引：107

作者：

CHO, K ^{[1
]}

ARIAS, TA ^{[1
]}

JOANNOPOULOS, JD ^{[1
]}

LAM, PK ^{[1
]}

机构：

[1] UNIV HAWAII,DEPT PHYS & ASTRON,HONOLULU,HI 96822

来源：

PHYSICAL REVIEW LETTERS | 1993年 / 71卷 / 12期

关键词：

D O I：

10.1103/PhysRevLett.71.1808

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A three-dimensional wavelet analysis is employed to develop a new formalism for electronic structure calculations. The wavelet formalism provides a systematically improvable and tractable description of electronic wave functions and overcomes limitations of conventional basis expansions. The potential power of the wavelet formalism for ab initio electronic structure calculations is demonstrated by a calculation of 1s states for all the naturally occurring nuclei on the periodic table and the interaction energies of the hydrogen molecule ion.

引用

页码：1808 / 1811

页数：4

共 8 条

[1]

[Anonymous], 1986, AB INITIO MOL ORBITA

[2] WAVE FUNCTIONS OF THE HYDROGEN MOLECULAR ION [J].