Large scale quantum simulations using Tight-Binding Hamiltonians and linear scaling methods

被引：0

作者：

Galli, G ^{[1
]}

Kim, J ^{[1
]}

Canning, A ^{[1
]}

Haerle, R ^{[1
]}

机构：

[1] PHB Ecublens, Inst Romand Rech Numer Phys Mat, CH-1015 Lausanne, Switzerland

来源：

TIGHT-BINDING APPROACH TO COMPUTATIONAL MATERIALS SCIENCE | 1998年 / 491卷

关键词：

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We describe linear scaling methods for electronic structure calculations and quantum molecular dynamics simulations, which are based on an orbital formulation of the electronic problem. In particular, we discuss some open problems which need to be addressed to improve the performances of these methods, and briefly review some applications to carbon and silicon systems, within a Tight-Binding framework.

引用

页码：425 / 438

页数：14

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