First principles simulation of surfaces and interfaces

被引：17

作者：

Harrison, NM ^{[1
]}

机构：

[1] Daresbury Lab, CLRC, Warrington WA4 4AD, Cheshire, England

[2] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AY, England

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2001年 / 137卷 / 01期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/S0010-4655(01)00171-0

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

First principles simulation plays is important in understanding surface structure and properties. The progress in this area, in which CCP3 is also important, is reviewed. The CCP3 collaboration makes use of two main codes for these purposes, the plane wave pseudopotential code CASTEP and the all-electron local basis set code CRYSTAL. The formalism behind this software is presented and the development of hybrid density functionals is discussed.

引用

页码：59 / 73

页数：15

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