Order-N method for a nonorthogonal tight-binding Hamiltonian

被引：32

作者：

Jayanthi, CS ^{[1
]}

Wu, SY

Cocks, J

Luo, NS

Xie, ZL

Menon, M

Yang, G

机构：

[1] Univ Louisville, Dept Phys, Louisville, KY 40292 USA

[2] Univ Kentucky, Dept Phys & Astron, Lexington, KY 40506 USA

来源：

PHYSICAL REVIEW B | 1998年 / 57卷 / 07期

关键词：

D O I：

10.1103/PhysRevB.57.3799

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have developed an order-N method to calculate the total energy and atomic forces for a nonorthogonal tight-binding Hamiltonian. We have first confirmed the validity of our approach by comparing our results with the exact calculation for a small silicon cluster. The efficiency of our approach for a large system is demonstrated by determining the equilibrium configuration of a Si-1000 cluster using quenching and annealing techniques based on molecular dynamics. [S0163-1829(98)02908-7].

引用

页码：3799 / 3802

页数：4

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