Output details
13 - Electrical and Electronic Engineering, Metallurgy and Materials
Newcastle University
Rapid iterative method for electronic-structure eigenproblems using localised basis functions
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.