Scientific computing support for neutron scattering experiments at ANSTO

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dc.contributor.authorKutteh, Ren_AU
dc.date.accessioned2024-01-11T03:11:51Zen_AU
dc.date.available2024-01-11T03:11:51Zen_AU
dc.date.issued2018-11-19en_AU
dc.date.statistics2023-07-07en_AU
dc.description.abstractThe purpose of the scientific computing support at ANSTO is to aid in the interpretation of both structural and dynamical data from the neutron scattering instruments using atomistic modelling calculations. Most of these calculations are done with ab initio scientific software packages based on Density Functional Theory, including VASP, WIEN2K, ABINIT, SIESTA, PHONON, and QUANTUM ESPRESSO, although some are performed with packages based on classical force fields, such as LAMMPS, DL_POLY, NAMD, and GULP. Analysis of the results of these calculations exploits tools such as VMD, NMOLDYN, XCRYSDEN, and ISAACS, in addition to in-house code. Calculations and analysis are carried out locally on a scientific computing Linux cluster comprising 624 ACNS dedicated cores and 1416 ANSTO shared cores, with jobs managed by PBS. We give a brief overview of all of the above capabilities and an example of a typical calculation/analysis. © The Authors.en_AU
dc.identifier.citationKutteh, R. (2018). Scientific computing support for neutron scattering experiments at ANSTO. Presentation to the ANBUG-AINSE Neutron Scattering Symposium, AANSS 2018, AINSE Conference Centre New Illawarra Road Lucas Heights NSW 2234, Australia, Monday 19 November 2018 - Wednesday 21 November 2018, (pp. 28). Retrieved from https://events01.synchrotron.org.au/event/84/book-of-abstracts.pdfen_AU
dc.identifier.conferenceenddate2018-11-21en_AU
dc.identifier.conferencenameANBUG-AINSE Neutron Scattering Symposium, AANSS 2018en_AU
dc.identifier.conferenceplaceLucas Heights, New South Walesen_AU
dc.identifier.conferencestartdate2018-11-19en_AU
dc.identifier.pagination28en_AU
dc.identifier.urihttps://apo.ansto.gov.au/handle/10238/15313en_AU
dc.language.isoenen_AU
dc.publisherAustralian Institute of Nuclear Science and Engineering (AINSE)en_AU
dc.relation.urihttps://events01.synchrotron.org.au/event/84/book-of-abstracts.pdfen_AU
dc.subjectANSTOen_AU
dc.subjectNeutronsen_AU
dc.subjectScatteringen_AU
dc.subjectDataen_AU
dc.subjectAtomic modelsen_AU
dc.subjectDensityen_AU
dc.titleScientific computing support for neutron scattering experiments at ANSTOen_AU
dc.typeConference Abstracten_AU
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