2024 Quantum Chemistry Workshop

The Department of Chemistry in collaboration with Lehigh University Research Computing is pleased to announce the 4th Annual Lehigh Quantum Chemistry Workshop on May 29-31, 2024. This workshop is available in-person only, and will be held in STEPS 121.

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.

Registration options (select one, in-person only, registration is closed):

1. Entire workshop (May 29-31)
2. Day 1 only (May 29), Linux basics and high-performance computing (HPC)
3. Days 1 & 2 (May 29-30), Linux basics, HPC, and molecular calculations
4. Days 1 & 3 (May 29, 31), 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