Energy renormalization-group method for electronic structure of large systems

被引：21

作者：

Baer, R ^{[1
]}

Head-Gordon, M

机构：

[1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA

[2] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA

来源：

PHYSICAL REVIEW B | 1998年 / 58卷 / 23期

关键词：

D O I：

10.1103/PhysRevB.58.15296

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A renormalization-group method for electronic structure of large systems within a tight-binding framework is presented. A telescopic series of nested Hilbert spaces is constructed, having exponentially decreasing dimensions and electrons. The Hamiltonian matrices have exponentially converging energy ranges focusing to the Fermi level. The computational effort scales near linearly with system size even when the density matrix is highly nonlocal. This is illustrated by calculations on a model metal and a metallic finite carbon nanotube, for which standard linear scaling methods are inapplicable. [S0163-1829(98)02644-7].

引用

页码：15296 / 15299

页数：4

共 27 条

[1] Sparsity of the density matrix in Kohn-Sham density functional theory and an assessment of linear system-size scaling methods [J].