HybriD3

2018 HybriD3 Theory Training Workshop

The 2018 HybriD3 Theory Training Workshop was held at the Duke University campus on September 28-29.

The workshop introduced students and other early-career scientists to theory and practical applications of atomistic modeling techniques in materials science, chemistry, and condensed matter physics, particularly first-principles electronic structure calculations, through a two-day program of lectures and hands-on sessions. The hands-on sessions centered around application of density-functional theory (DFT). This workshop was offered as part of the NSF-DMREF funded "HybriD3" consortium (DMR-1728921/1729297) in support of the Materials Genome Initiative and the NSF Software Infrastructure for Sustained Innovation program.

Participants: PhD students and other early-career scientists who are interested in learning about theory and practical application of modern density functional theory (DFT) calculations in the context of materials research. Early-career theory/computational PhD students as well as PhD students from experimental research groups who are interested in using computation in aid of their research. Master-level and undergraduate students who are interested in the topic.

Workshop Schedule

Day 1: 9/28 (Friday)
Morning: Lectures
9:05-9:55 - DFT for (almost) Beginners: Prof. Elena Jakubikova (NCSU)
10:00-10:50 - Exchange-Correlation Functionals in DFT: Prof. Weitao Yang (Duke Univ.)
11:15-12:10 - van der Waals Interactions in DFT - Non-local Exchange and Correlation: Prof. Timo Thonhauser (Wake Forest Univ.)
Lunch break
1:30-2:20 - Computational Materials Science From Scratch The Nuts and Bolts of Electronic Structure Theory: Prof. Volker Blum (Duke Univ.)
Afternoon: Hands-on Tutorials
Introduction to DFT simulations of Molecules and Solids (~3 hrs - Blum group)

Day 2: 9/29 (Saturday)
Morning: Lectures
9:00-9:50 - Practical DFT with plane-waves: Prof. Natalie Holzwarth (Wake Forest Univ.)
10:00-10:50 - Potential energy surface and molecular dynamics simulations: Prof. Yara Yingling (NCSU)
11:15-12:10 - Dynamics, from First-Principles MD to Ehrenfest Dynamics: Prof. Yosuke Kanai (UNC Chapel Hill)
Lunch break
Afternoon: Hands-on Tutorials
Simulating Dynamics of Atoms and Electrons using DFT (~3 hrs - Kanai group)

                   Group picture of the workshop
Group picture

                         Prof. Elena Jakubikova
workshop

                           Prof. Weitao Yang
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                         Prof. Timo Thonhauser
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                         Prof. Natalie Holzwarth
workshop

                             Prof. Yara Yingling
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All picture of the workshop are found here.

Sponsors: UNC Research Computing, UNC Chemistry, and Duke Pratt School of Engineering

Contacts/Organizers:
Volker Blum (Duke University): volker.blum@duke.edu
Yosuke Kanai (University of North Carolina at Chapel Hill): ykanai@unc.edu

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