ONETEP: linear-scaling density-functional theory with plane-waves

被引：11

作者：

Haynes, P. D. ^{[1
]}

Mostofi, A. A. ^{[1
]}

Skylaris, C-K ^{[2
]}

Payne, M. C. ^{[1
]}

机构：

[1] Univ Cambridge, Cavendish Lab, Madingley Rd, Cambridge CB3 0HE, England

[2] Univ Oxford, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England

来源：

EMAG-NANO 2005: IMAGING, ANALYSIS AND FABRICATION ON THE NANOSCALE | 2006年 / 26卷

关键词：

D O I：

10.1088/1742-6596/26/1/034

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

This paper provides a general overview of the methodology implemented in ONETEP (Order-N Electronic Total Energy Package), a parallel density-functional theory code for large-scale first-principles quantum-mechanical calculations. The distinctive features of ONETEP are linear-scaling in both computational effort and resources, obtained by making well-controlled approximations which enable simulations to be performed with plane-wave accuracy. Titanium dioxide clusters of increasing size designed to mimic surfaces are studied to demonstrate the accuracy and scaling of ONETEP.

引用

页码：143 / +

页数：2

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