Where does tight binding go from here?

被引：7

作者：

Horsfield, Andrew ^{[1
]}

机构：

[1] Univ London Imperial Coll Sci Technol & Med, Dept Mat, London SW7 2AZ, England

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2012年 / 249卷 / 02期

关键词：

gaussian orbitals; tight binding; ELECTRONIC-STRUCTURE; PSEUDOPOTENTIALS; SIMULATIONS; COVALENT; ENERGY; MODEL;

D O I：

10.1002/pssb.201100516

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Density functional tight binding (TB) has been successfully applied to a wide range of materials and problems. Here is asked the question: What is the next step for TB theory? One suggestion for a way forward is proposed that makes extensive use of gaussian expansions to ensure all integrals are analytic.

引用

页码：231 / 236

页数：6

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