7-9 June 2017
Spallation Neutron Source
US/Eastern timezone

Agenda

Final Agenda

Atomistic Modeling for Neutron Scattering Workshop

June 7-9, 2017

Spallation Neutron Source - Oak Ridge National Laboratory

Building 8600, C-156 

 

Wednesday, June 7

8:00 AM – 9:00 AM

REGISTRATION: SNS Atrium

9:00 AM – 9:15 AM

Welcome and Introduction

Richard Ibberson, Division Director, CEMD

9:15 AM – 11:00 AM

First-principles Materials simulation/Introduction to DFT

Keith Refson, Royal Holloway, U.K.

11:00 AM – 11:30 AM

Coffee Break

11:30 AM – 12:30 PM

First-principles Materials simulation/Introduction to DFT (cont'd)

Keith Refson, Royal Holloway, U.K. & Greg Schenter, PNNL

12:30 PM – 1:30 PM

Working Lunch: “Software Installation”, Timmy Ramirez-Cuesta, ORNL

1:30 PM – 3:00 PM

Introduction to CASTEP

Keith Refson, Royal Holloway, U.K., YQ Cheng, ORNL & Timmy Ramirez-Cuesta, ORNL

3:00 PM – 3:30 PM

Coffee Break

3:30 PM – 5:30 PM

CASTEP practical

Keith Refson, Royal Holloway, U.K., YQ Cheng, ORNL & Timmy Ramirez-Cuesta, ORNL

6:00 PM –9:00 PM

Working Dinner C150 & C152,

“DFT & CASTEP Practical Review”, Greg Schenter, PNNL

9:00 PM

Adjourn

Thursday, June 8

9:00 AM – 10:30 AM

Introduction to CP2K/Molecular dynamics

Greg Schenter & Shawn Kathmann, PNNL

11:00 AM – 11:30 AM

Coffee Break

11:30 AM – 12:30 PM

CP2K practical

Greg Schenter & Shawn Kathmann, PNNL

12:30 PM – 1:30 PM

Working Lunch: “Hands-on Practical & Example Review of DFT, CP2K & CASTEP”, Keith Refson, Royal Holloway, U.K. & Greg Schenter, PNNL

1:30 PM – 3:00 PM

Phonons/Vibrational Spectroscopy

Timmy Ramirez-Cuesta, ORNL

3:00 PM – 3:30 PM

Coffee Break

3:30 PM – 5:30 PM

Introduction to INS and OClimax (cont'd)

Timmy Ramirez-Cuesta & YQ Cheng, ORNL

5:30 PM- 6:15 PM

Buses depart for Calhoun’s in the River, 100 Melton Lake Peninsula, Oak Ridge, TN 37830 – Off-Site Dinner  -   http://calhouns.com/menus-and-locations/oak-ridge/

6:00 PM – 8:30 PM

Working Dinner: “Molecular Modeling & Neutrons”,

Timmy Ramirez-Cuesta, ORNL

8:30 PM – 9:15 PM

Depart for ORNL

9:15 PM

Adjourn

Friday, June 9

9:00 AM – 10:30 AM

CASTEP/CP2K & OClimax practicals

All Speakers

10:30 AM – 11:00 AM

Coffee Break

11:00 AM – 12:30 PM

CASTEP/CP2K & OClimax practicals

All Speakers

12:30 PM – 2:00 PM

Working Lunch: “Hands-on Practical & Examples Review for OClimax”, All Speakers

2:00 PM – 4:00 PM

Q&A and free discussion

4:00 PM

Adjourn

Updated: June 6, 2017