Scientific computing support for neutron scattering experiments at ANSTO

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dc.contributor.authorKutteh, Ren_AU
dc.date.accessioned2023-05-05T01:04:06Zen_AU
dc.date.available2023-05-05T01:04:06Zen_AU
dc.date.issued2020-11-11en_AU
dc.date.statistics2023-05-01en_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.en_AU
dc.identifier.citationKutteh, R. (2020). Scientific computing support for neutron scattering experiments at ANSTO. Paper presented to the ANBUG-AINSE Neutron Scattering Symposium, AANSS 2020, Virtual Meeting, 11th - 13th November 2020, (pp. 85). Retrieved from: https://events01.synchrotron.org.au/event/125/attachments/725/1149/AANSS_Abstract_Booklet_Complete_-_1_Page_Reduced.pdfen_AU
dc.identifier.conferenceenddate13 November 2020en_AU
dc.identifier.conferencenameANBUG-AINSE Neutron Scattering Symposium, AANSS 2020en_AU
dc.identifier.conferenceplaceVirtual Meetingen_AU
dc.identifier.conferencestartdate11 November 2020en_AU
dc.identifier.pagination85en_AU
dc.identifier.urihttps://events01.synchrotron.org.au/event/84/contributions/2304/contribution.pdfen_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/15003en_AU
dc.language.isoenen_AU
dc.publisherAustralian Institute of Nuclear Science and Engineering (AINSE)en_AU
dc.subjectANSTOen_AU
dc.subjectNeutronsen_AU
dc.subjectScatteringen_AU
dc.subjectSimulationen_AU
dc.subjectDensity functional methoden_AU
dc.subjectDataen_AU
dc.titleScientific computing support for neutron scattering experiments at ANSTOen_AU
dc.typeConference Abstracten_AU
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