The concepts behind our computational approaches were highlighted to a group of approximately sixty participating students and early-career post-doctoral researchers based at North Carolina Universities at a dedicated training workshop on September 28-29, 2018. The audience included both students with computational backgrounds as well as their experimental peers, aiming to dip their toes into the  principal concepts of theory and modeling.

The workshop covered the principles of atomistic simulations based on quantum-mechanical electronic structure theory and classical molecular dynamics in seven 50-minute morning lectures, delivered by leading experts from North Carolinian Universities (Duke University, UNC-CH, NCSU, Wake Forest University). A key feature were tutored afternoon “Hands-On” training sessions for thirty participants, covering current density-functional theory for materials simulations.