Computational Model of Inelastic Neutron Scattering for Nanomaterial Characterisation in GPU architectures

Garba, Michael T. , González-Vélez, Horacio and Roach, Daniel L. (2011) Computational Model of Inelastic Neutron Scattering for Nanomaterial Characterisation in GPU architectures. Journal of Computational Science. (Submitted)

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Abstract

Inelastic neutron spectroscopy (INS) is a widely used probe of the vibrational characteristics of materials in condensed matter research; coherent inelastic neutron scattering (CINS)is typically restricted to single-crystal samples, as the analysis of the very complex data sets obtained from coherent inelastic neutron neutron scattering on polycrystalline samples (poly-CINS)remains challenging for all but the simplest of structures. However, with the application of computationally intensive calculation methods (sampling tens of thousands of q-points for a given model) to the simulation of poly-CINS, it is now becoming possible to interpret such data sets by means of comparison and fitting of experimental data to theoretical models. A poly-CINS modelling package developed for the General Utility Lattice Program (GULP), SCATTER has been successfully deployed in multi-core and multi-node architectures. This paper describes a new high-performance implementation of the SCATTER code that provides the ability to generate theoretical poly-CINS data sets from semi-empirical and ab initio models in graphics processing unit (GPU) architectures. We present the computing framework behind the GPU implementation, applying an example of semi-empirical model for the dynamics of two (low and ambient temperature) phases of solid C60 to illustrate the methodology and its successful scalability.

Item Type:	Article
Subjects:	Q Science > QA Mathematics > Electronic computers. Computer science T Technology > T Technology (General) > Information Technology > Electronic computers. Computer science
Divisions:	School of Computing > Staff Research and Publications
Depositing User:	Caoimhe Ní Mhaicín
Date Deposited:	04 Mar 2014 10:46
Last Modified:	11 Jun 2014 16:11
URI:	https://norma.ncirl.ie/id/eprint/987

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