Through the Pathways to Science program by Yale Office of New Haven Affairs, I organized a 4-day workshop with my PI for local high-school students titled “Design of New Materials Using Supercomputers”.
Over 4 days, the students got their first-hand experience of logging on to a Yale supercomputer Grace, writing parallel programs in python, learning about crystal structures, and an introduction to density functional theory (DFT) calculations using Quantum Espresso.
Here are the lecture slides that can be used for an introductory course on high-performance computing and computational materials science.
Day1_Lecture1_Intro_to_Linux_Command_line
Day2_Lecture1_Intro_to_Parallel_Computing
Day2_Lecture2_Intro_to_Parallel_Computing_hands_on_session
Day3_Lecture1_Materials_Science