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)Full text not available from this repository.
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.
|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 NI MHAICIN|
|Date Deposited:||04 Mar 2014 10:46|
|Last Modified:||11 Jun 2014 16:11|
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