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SUMMARY:Scientific computing support for neutron scattering experiments at
  ANSTO
DTSTART;VALUE=DATE-TIME:20211125T063300Z
DTEND;VALUE=DATE-TIME:20211125T063400Z
DTSTAMP;VALUE=DATE-TIME:20260306T085853Z
UID:indico-contribution-4357@events01.synchrotron.org.au
DESCRIPTION:Speakers: RAMZI KUTTEH (ANSTO/ACNS)\nThe purpose of the scient
 ific computing support at ANSTO is to aid in the interpretation of both st
 ructural 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 ESPRES
 SO\, although some are performed with packages based on classical force fi
 elds\, such as LAMMPS\, DL_POLY\, NAMD\, and GULP. Analysis of the results
  of these calculations exploits tools such as VMD\, NMOLDYN\, XCRYSDEN\, a
 nd ISAACS\, in addition to in-house code. Calculations and analysis are ca
 rried out locally on a scientific computing Linux cluster comprising both 
 ACNS dedicated cores and ANSTO shared ones\, with jobs managed by PBS. We 
 give a brief overview of all of the above capabilities and an example of a
  typical calculation/analysis.\n\nhttps://events01.synchrotron.org.au/even
 t/146/contributions/4357/
LOCATION:Online
URL:https://events01.synchrotron.org.au/event/146/contributions/4357/
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