Final Agenda
Atomistic Modeling for Neutron Scattering Workshop
June 7-9, 2017
Spallation Neutron Source - Oak Ridge National Laboratory
Building 8600, C-156
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Wednesday, June 7 |
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8:00 AM – 9:00 AM |
REGISTRATION: SNS Atrium |
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9:00 AM – 9:15 AM |
Welcome and Introduction Richard Ibberson, Division Director, CEMD |
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9:15 AM – 11:00 AM |
First-principles Materials simulation/Introduction to DFT Keith Refson, Royal Holloway, U.K. |
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11:00 AM – 11:30 AM |
Coffee Break |
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11:30 AM – 12:30 PM |
First-principles Materials simulation/Introduction to DFT (cont'd) Keith Refson, Royal Holloway, U.K. & Greg Schenter, PNNL |
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12:30 PM – 1:30 PM |
Working Lunch: “Software Installation”, Timmy Ramirez-Cuesta, ORNL |
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1:30 PM – 3:00 PM |
Introduction to CASTEP Keith Refson, Royal Holloway, U.K., YQ Cheng, ORNL & Timmy Ramirez-Cuesta, ORNL |
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3:00 PM – 3:30 PM |
Coffee Break |
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3:30 PM – 5:30 PM |
CASTEP practical Keith Refson, Royal Holloway, U.K., YQ Cheng, ORNL & Timmy Ramirez-Cuesta, ORNL |
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6:00 PM –9:00 PM |
Working Dinner C150 & C152, “DFT & CASTEP Practical Review”, Greg Schenter, PNNL |
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9:00 PM |
Adjourn |
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Thursday, June 8 |
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9:00 AM – 10:30 AM |
Introduction to CP2K/Molecular dynamics Greg Schenter & Shawn Kathmann, PNNL |
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11:00 AM – 11:30 AM |
Coffee Break |
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11:30 AM – 12:30 PM |
CP2K practical Greg Schenter & Shawn Kathmann, PNNL |
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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 |
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1:30 PM – 3:00 PM |
Phonons/Vibrational Spectroscopy Timmy Ramirez-Cuesta, ORNL |
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3:00 PM – 3:30 PM |
Coffee Break |
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3:30 PM – 5:30 PM |
Introduction to INS and OClimax (cont'd) Timmy Ramirez-Cuesta & YQ Cheng, ORNL |
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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/ |
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6:00 PM – 8:30 PM |
Working Dinner: “Molecular Modeling & Neutrons”, Timmy Ramirez-Cuesta, ORNL |
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8:30 PM – 9:15 PM |
Depart for ORNL |
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9:15 PM |
Adjourn |
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Friday, June 9 |
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9:00 AM – 10:30 AM |
CASTEP/CP2K & OClimax practicals All Speakers |
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10:30 AM – 11:00 AM |
Coffee Break |
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11:00 AM – 12:30 PM |
CASTEP/CP2K & OClimax practicals All Speakers |
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12:30 PM – 2:00 PM |
Working Lunch: “Hands-on Practical & Examples Review for OClimax”, All Speakers |
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2:00 PM – 4:00 PM |
Q&A and free discussion |
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4:00 PM |
Adjourn |
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Updated: June 6, 2017
