2023 Quantum Chemistry Workshop

Owned by Ryan Bradley
Last updated: Jun 02, 2023

The Department of Chemistry in collaboration with Lehigh University Research Computing is pleased to announce the 3rd Annual Lehigh Quantum Chemistry Workshop on June 5-7, 2023. 

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 has closed.

Any questions about the sessions or topics covered please contact Lisa Fredin lafredin at lehigh.edu

Schedule

DayTimeTopic
June 5, 202310AM - NoonIntroduction to Basic Linux commands and practice
Noon - 1PMLunch Break
1PM - 2PMIntroduction to HPC
2PM - 4PMLinux and SLURM practice
June 6, 202310AM - 11AMIntroduction to Quantum Chemistry
11AM - NoonCreating Gaussian input files and practice
Noon - 1PMLunch Break
1PM - 2PMRunning Gaussian jobs using HPC and practice
2PM - 4PMCalculating chemistry properties and data analysis
June 7, 202310AM - 11AMIntroduction to Quantum Mechanics for Materials
11AM - NoonPeriodic calculations and choices
Noon - 1PMLunch Break
1PM - 3PMRunning Quantum ESPRESSO jobs and reading results
3PM - 4PMConverting Quantum ESPRESSO to VASP
(This sessions is optional, and requires access to a VASP license through your research group.)