This workshop will cover the basics of how to solve molecular and materials chemistry problems using density functional theory. Attendees will gain experience preparing input files (using GaussView or VESTA), running common DFT codes (Gaussian and Quantum ESPRESSO) on a supercomputer (Sol) using scripting and a SLURM scheduler, as well as analyzing the results of common calculations.
Embedded Files
Registration is Required (select one, in-person only):
Entire workshop (May 28-30)
Day 1 only (May 28), Linux basics and high-performance computing (HPC)
Days 1 & 2 (May 28-29), Linux basics, HPC, and molecular calculations
Days 1 & 3 (May 28 & 30), Linux basics, HPC, and materials calculations
An additional registration is required for the VASP session at the end of the third day (see below).
Any questions about the sessions or topics covered please contact Lisa Fredin lafredin at lehigh.edu
Schedule for Workshop
Schedule for Workshop
Report abuse