You are in : Home » Results & submissions » Select UOA » 13 - Electrical and Electronic Engineering, Metallurgy and Materials » View submission: Newcastle University » Outputs » Detail

Output details

13 - Electrical and Electronic Engineering, Metallurgy and Materials

Newcastle University

Return to search Previous output Next output

Output 87 of 114 in the submission

Article title

Rapid iterative method for electronic-structure eigenproblems using localised basis functions

Type

D - Journal article

DOI

10.1016/j.cpc.2007.08.007

Title of journal

Computer Physics Communications

Article number

Volume number

178

Issue number

First page of article

128

ISSN of journal

1386-9485

Year of publication

2008

URL

http://dx.doi.org/10.1016/j.cpc.2007.08.007

Number of additional authors

Additional information

State of the art computational modelling of nanostructures using density functional theory requires highly accurate and reliable algorithms for solving the Kohn-Sham equations. This paper presents an entirely new formulation/implementation of an algorithm to enable this on massively parallel supercomputers when localised basis functions are used. This was instrumental in a consortium led by the author delivering a programme of materials science on UK high performance computing systems, a grant - £148,301 achieving 127 publications and subsequently graded internationally leading (GR/R66975) by EPSRC. Work is currently used in Newcastle and elsewhere in UK/Europe to tackle problems involving large semiconductor nano-structures.

Interdisciplinary

Cross-referral requested

Research group

B - Emerging Technologies & Materials (ETM)

Proposed double-weighted

Double-weighted statement

Reserve for a double-weighted output

Non-English

English abstract