Exponential decay properties of Wannier functions and related quantities

被引：158

作者：

He, LX ^{[1
]}

Vanderbilt, D ^{[1
]}

机构：

[1] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08855 USA

来源：

PHYSICAL REVIEW LETTERS | 2001年 / 86卷 / 23期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1103/PhysRevLett.86.5341

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The spatial decay properties of Wannier functions and related quantities have been investigated using analytical and numerical methods. We find that the form of the decay is a power law times an exponential, with a particular power-law exponent that is universal for each kind of quantity. In one dimension we find an exponent of -3/4 for Wannier functions, -1/2 for the density matrix and for energy matrix elements, and -1/2 or -3/2 for different constructions of nonorthonormal Wannier-like functions.

引用

页码：5341 / 5344

页数：4

共 23 条

[1] 98SELF-CONSISTENT PSEUDOPOTENTIALS AND ULTRALOCALIZED FUNCTIONS FOR ENERGY BANDS [J].

ANDERSON, PW .

PHYSICAL REVIEW LETTERS, 1968, 21 (01) :13-&

[2]

[Anonymous], ASYMPTOTIC SPECIAL F

[3]

[Anonymous], 1980, Gos. Izd-vo Fiz.-Mat. Literatury

[4]

BLOUNT EI, 1962, SOLID STATE PHYS, V13, P305

[5] CHEMICAL PSEUDOPOTENTIAL APPROACH TO COVALENT BONDING .1. [J].

BULLETT, DW .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1975, 8 (17) :2695-2706

[6]

DESCLOIZEAUX J, 1964, PHYS REV, V135, pA685

[7]

DESCLOIZEAUX J, 1964, PHYS REV, V135, pA698

[8] Linear scaling methods for electronic structure calculations and quantum molecular dynamics simulations [J].

Galli, G .

CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 1996, 1 (06) :864-874

[9] LARGE-SCALE ELECTRONIC-STRUCTURE CALCULATIONS [J].

GALLI, G ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1992, 69 (24) :3547-3550

[10] Linear scaling electronic structure methods [J].

Goedecker, S .

REVIEWS OF MODERN PHYSICS, 1999, 71 (04) :1085-1123

← 1 2 3 →