2023 Quantum Chemistry Workshop

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

Day	Time	Topic

Day	Time	Topic
June 5, 2023	10AM - Noon	Introduction to Basic Linux commands and practice
	Noon - 1PM	Lunch Break
	1PM - 2PM	Introduction to HPC
	2PM - 4PM	Linux and SLURM practice
June 6, 2023	10AM - 11AM
	11AM - Noon	Creating Gaussian input files and practice
	Noon - 1PM	Lunch Break
	1PM - 2PM	Running using HPC and practice
	2PM - 4PM	Calculating chemistry properties and data analysis
June 7, 2023	10AM - 11AM	Introduction to Quantum Mechanics for Materials
	11AM - Noon	Periodic calculations and choices
	Noon - 1PM	Lunch Break
	1PM - 3PM	Running Quantum ESPRESSO jobs and reading results
	3PM - 4PM	Converting Quantum ESPRESSO to VASP (This sessions is optional, and requires access to a VASP license through your research group.)