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Scope: This workshop will introduce the state of the art of atomistic materials simulation techniques (especially those based on electronic structure theory).
The workshop is aimed at graduate students and postdocs entering the field. Senior undergraduate students and any other participants interested in state of the art materials simulations based on electronic structure theory are also welcome and will be considered until capacity is reached.
This will be an in-person event. We welcome participants from our entire area (North Carolina and neighboring states) and, of course, anyone who wishes to make the trip to visit us.
Organization: Volker Blum (Duke University), Yosuke Kanai (University of North Carolina at Chapel Hill) and the HybriD3 project team.
Actual workshop capacity: 70 participants (We anticipated 40 - thank you for making it work for many more than we expected!)
Dates: Friday, 11/21/2025 - Saturday 11/22/2025
Location: Gross Hall for Interdisciplinary Innovation, Duke University, 140 Science Drive, Durham, NC 27708 - Ahmadieh Family Grand Hall, Room 330
Workshop begins: 11/21/2025, 9:00 a.m. First lecture.
Workshop ends: 11/22/2025, 5:00 p.m.
Registration: Please register using this Google form. Registration does not constitute acceptance to the workshop (for potential space reasons). We will make first decisions by Friday, October 17. Afterwards, decisions will be made on a rolling basis.
Posters: We plan to include a poster session for all participants. We encourage every participant to bring a poster. Posters do not need to be restricted to complete, finalized projects but can also discuss plans or interests - they are intended to facilitate introductions to each other. Details will be communicated closer to the event.
Getting there and parking: Duke University visitor parking (paid) is available in the nearby Bryan Center parking lot and parking garage on Science Drive. Durham is also reachable using NC by Train. Duke West Campus can be reached using GoDurham's bus line 6 (fare-free) as well as GoTriangle's 400/405 bus lines (fare: Umo app), both of which stop within walking distance (10-15 minutes) of Gross Hall.
Please be aware that entryways to Gross Hall are restricted due to a construction project for the duration of the Fall Semester 2025, but Gross Hall itself is open and fully operational. Follow the signage. In particular, barrier-free access is available by following the signs posted around Gross Hall. If you would benefit from barrier free access, please contact the organizers ahead of time.
Final Program:
| Friday, 11/21/2025 | ||
| 8:15 a.m. - 9:00 a.m. | Gross Hall 330 | Registration and Breakfast |
| 9:00 a.m. - 9:45 a.m. | Weitao Yang Duke University | Lecture: Fundamentals of DFT: Basics and Frontiers Document
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| 9:45 a.m. - 10:30 a.m. | Olivier Delaire Duke University | Lecture: Electrons and Phonons in Solids Document
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| 10:30 a.m. - 11:00 a.m. | Break | |
| 11:00 a.m. - 11:45 a.m. | Volker Blum Duke University | Lecture: Electronic Structure Theory for Materials: From Nuts and Bolts to State-of-the-Art Document
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| 12:00 p.m.- 1:15 p.m. | Gross Hall 330 | Networking Lunch |
| 1:15 p.m. - 1:30 p.m. | Aaron Shankler | Introduction to Hands-On Tutorials Document
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| 1:30 p.m. - 4:30 p.m. | HybriD3 Team | Hands-On Tutorial: Density Functional Theory Based Simulations for Solids For this event, we relied on NCShare and the tutorials hosted at |
| 5:00 p.m. - 6:00 p.m | Posters and Get-Together | |
| Saturday, 11/22/2025 | ||
| 8:15 a.m. - 9:00 a.m. | Gross Hall 330 | Breakfast |
| 9:00 a.m. - 9:45 a.m. | Yosuke Kanai University of North Carolina at Chapel Hill | Molecular dynamics, Electron Dynamics, and Linear Response |
| 9:45 a.m. - 10:30 a.m. | Mengen Wang University of North Carolina at Chapel Hill | Machine learning methods for modeling defects in semiconductors |
| 10:30 a.m. -11:00 a.m. | Break | |
| 11:00 a.m. - 11:45 a.m. | Mustafa Türe NC State University | Coherent Phenomena and Superfluorescence in Materials - A Field Theoretic Approach Document
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| 12:00 p.m. - 1:30 p.m. | Networking Lunch | |
| 1:30 p.m. -4:30 p.m. | HybriD3 Team | Hands-On Tutorial: Dynamics from Density Functional Theory |
| 5:00 p.m. | End of Workshop | |
