Recent progress with large-scale ab initio calculations:: the CONQUEST code

被引:125
作者
Bowler, DR
Choudhury, R
Gillan, MJ
Miyazaki, T
机构
[1] UCL, Dept Phys & Astron, London WC1E 6BT, England
[2] Natl Inst Mat Sci, Tsukuba, Ibaraki 3050047, Japan
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.200541386
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
While the success of density functional theory (DFT) has led to its use in a wide variety of fields such as physics, chemistry, materials science and biochemistry, it has long been recognised that conventional methods are very inefficient for large complex systems, because the memory requirements scale as N(2) and the cpu requirements as N(3) (where N is the number of atoms). The principles necessary to develop methods with linear scaling of the cpu and memory requirements with system size (O(N) methods) have been established for more than ten years, but only recently have practical codes showing this scaling for DFT started to appear. We report recent progress in the development of the CONQUEST code, which performs O(N) DFT calculations on parallel computers, and has a demonstrated ability to handle systems of over 10000 atoms. The code can be run at different levels of precision, ranging from empirical tight-binding, through ab initio tight-binding, to full ab initio, and techniques for calculating ionic forces in a consistent way at all levels of precision will be presented. Illustrations are given of practical CONQUEST calculations in the strained Ge/Si(001) system. (c) 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
引用
收藏
页码:989 / 1000
页数:12
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