2021 HybriD3 Theory Training Workshop

The 2021 HybriD3 Theory Training Workshop was held virtually on January 19-21, 2021.

This workshop introduces students and other early-career scientists to the theory and practical applications of atomistic modeling techniques in materials science, chemistry, and condensed matter physics, particularly first-principles electronic structure calculations. We offered a three-day program of lectures and simple hands-on sessions, designed to provide an entry point to the current most important, density-functional theory based simulation approaches in computational molecular and materials science.

The workshop was offered as part of the NSF-DMREF funded "HybriD3" consortium (DMR-1728921/1729297/1729383) 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 molecular and materials research. Participants from experimental research groups interested in using computation in aid of their research are welcome as well, as are Master-level and undergraduate students.

Registration: Thank you to everyone who came to and contributed to our workshop, in particular to our fantastic guest lecturers. The registration page is now closed.

There was no cost associated with the event.

Program Schedule


Day 1: January 19 (Tuesday)

9:00 - 9:10 am : Introduction (Organizers)

9:10 - 9:55 am : “DFT for (almost) beginners”, Prof. Elena Jakubikova (NCSU) - Slides (pdf)

10:00 -10:45 am : “Exchange-Correlation Functionals in DFT”, Prof. Weitao Yang (Duke) - Slides (pdf)

11:00 -11:45 am : “Accurate Materials Predictions with DFT and Machine Learning”, Prof. Noa Marom (Carnegie Mellon Univ.) - Slides (pdf)


Day 2: January 20 (Wednesday)

9:00 - 9:45 am : “Nuts-and-Bolts of DFT”, Prof. Volker Blum (Duke) - Slides (pdf)

10:00 am - 1:00 pm : Hands-on tutorial session: Properties of Molecules and Solids (Introduction, Instructions)


Day 3: January 21 (Thursday)

9:00 - 9:45 am : “First-Principles Molecular Dynamics with DFT”, Prof. Yosuke Kanai (UNC) - Slides (pdf)

10:00 am - 1:00 pm : Hands-on tutorial session: Molecular Dynamics (Instructions)


The tutorials are based on the FHI-aims code. The task will be focused on science, not code-specific objectives.

And here's what we looked like in our virtual environment:

Prof. Elena Jakubikova introducing quantum mechanics based simulations during her lecture.


Prof. Weitao Yang introducing density functional approximations


Organizers: Prof. Volker Blum (Duke) and Prof. Yosuke Kanai (UNC), as well as the members of the HybriD3 team.

Acknowledgments: We gratefully acknowledge support of the HybriD3 project by the National Science Foundation under Awards Number 1728921, 1729297, and 1729383. Any opinions, findings, and conclusions or recommendations expressed here are those of the author(s) and do not necessarily reflect the views of the National Science Foundation. The hands-on tutorials are supported by Research Computing of UNC Information and Technology Services.