Speaker
Description
The 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
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.
| Level of Expertise | Expert |
|---|---|
| Speakers Gender | Male |
| Do you wish to take part in the poster slam | No |
