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 (including presentation slides, embedded as pdf)

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

                           Prof. Weitao Yang

                         Prof. Timo Thonhauser

                         Prof. Natalie Holzwarth

                             Prof. Yara Yingling

All pictures of the workshop can be found here.

Sponsors: UNC Research Computing, UNC Chemistry, Duke University Program in Materials Science and Engineering, Duke Pratt School of Engineering.

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

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