This workshop is for anyone who has never used quantum chemistry or anyone who needs a refresher on basic calculations. This workshop is open to undergraduates, graduate students, post-docs, faculty, and staff from any university!
The workshop is given in hand-on modules on how to use Linux and high performance computing (HPC), molecular calculations using Gaussian, and materials calculations using Quantum ESPRESSO. A step-by-step guide is provided and each participant will perform the activities themselves with the help of teaching assistants.Â
Day 1, focuses on Linux commands and using HPC
Day 2, focuses on performing molecular calculations
Day 3, focuses on performing materials calculations
The workshop is typically held in the last week in May or first week in June!