PARSEC - the pseudopotential algorithm for real-space electronic structure calculations: recent advances and novel applications to nano-structures

被引：238

作者：

Kronik, L ^{[1
]}

Makmal, A

Tiago, ML

Alemany, MMG

Jain, M

Huang, XY

Saad, Y

Chelikowsky, JR

机构：

[1] Weizmann Inst Sci, Dept Mat & Interfaces, IL-76100 Rehovot, Israel

[2] Univ Texas, Dept Phys, Austin, TX 78712 USA

[3] Univ Texas, Dept Chem Engn, Austin, TX 78712 USA

[4] Univ Santiago Compostela, Fac Fis, Dept Fis Mat Condensada, Santiago De Compostela 15782, Spain

[5] 3M Co, Corp Res Mat Lab, St Paul, MN 55144 USA

[6] Univ Minnesota, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2006年 / 243卷 / 05期

关键词：

D O I：

10.1002/pssb.200541463

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We describe the formalism, as well as numerical and implementation issues behind PARSEC - the pseudopotential algorithm for real-space electronic structure calculations. Its current capabilities are illustrated via application of PARSEC to numerous problems in nanoscience. (c) 2006 WILEY-VCH Vertag GmbH & Co. KGaA, Weinheim.

引用

页码：1063 / 1079

页数：17

共 77 条

[1] Real-space pseudopotential method for computing the electronic properties of periodic systems [J].