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. A three-day program of lectures and simple hands-on sessions was offered, designed to provide an entry point to the current most important, density-functional theory-based simulation approaches in computational molecular and materials science.

Slides from the presentations are available on the workshop website.

The workshop was held in-person the first two years of the project, canceled in 2020 due to the pandemic, and held virtually in 2021.

http://hybrid3.duke.edu/2021-hybrid3-theory-training-workshop