Tutorial on modern modeling methods in neutron spectroscopy

15 Apr 2019, 08:00 → 17 Apr 2019, 16:00 US/Eastern

Building 8600, C-156 (Spallation Neutron Source)

Eugene Mamontov (QENS Scientist), Niina Jalarvo (QENS Scientist), Timmy Ramirez-Cuesta (Team Lead, Chemical Spectroscopy Group), Yongqiang Cheng (INS Scientist)

Computer modeling and data automation are crucial methods to analyze and interpret neutron scattering data. This tutorial will provide both background introduction and hands-on training on the established and recently developed tools for faster analysis and improved interpretation of inelastic and quasielastic neutron scattering (INS and QENS) data. Specifically, the tutorial will cover atomistic modeling techniques including density functional theory (DFT) and classical molecular dynamics (MD) methods applied to INS and QENS. It will also introduce two in-house programs developed through the ICEMAN project at ORNL, i.e., QClimax (for QENS) and OClimax (for INS), as well as LiquidLib developed by Yang Zhang’s group at UIUC (http://zhang-group.github.io/LiquidLib/) to translate MD trajectories to neutron scattering data.

 

External instructors:

Keith Refson: Royal Holloway

Greg Schenter: PNNL

Shawn Kathmann: PNNL

Yang Zhang: UIUC