First principles methods using CASTEP

被引：12667

作者：

Clark, SJ

Segall, MD

Pickard, CJ

Hasnip, PJ

Probert, MJ

Refson, K

Payne, MC

机构：

[1] Univ Durham, Dept Phys, Sci Labs, Durham DH1 3LE, England

[2] Univ Cambridge, Cavendish Lab, Dept Phys, Cambridge CB3 0HE, England

[3] Univ Cambridge, Dept Mat Sci & Met, Cambridge CB2 3QZ, England

[4] Univ York, Dept Phys, York YO10 5DD, N Yorkshire, England

[5] Rutherford Appleton Lab, Didcot OX11 0QX, Oxon, England

来源：

ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 2005年 / 220卷 / 5-6期

基金：

英国工程与自然科学研究理事会;

关键词：

CASTEP Computer program; density functional theory; pseudopotentials; ab initio study; plane-wave method; computational crystallography;

D O I：

10.1524/zkri.220.5.567.65075

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

The CASTEP code for first principles electronic structure calculations will be described. A brief, nontechnical overview will be given and some of the features and capabilities highlighted. Some features which are unique to CASTEP will be described and near-future development plans outlined.

引用

页码：567 / 570

页数：4

共 21 条

[1] Ab initio molecular dynamics, a simple algorithm for charge extrapolation [J].