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.
The following registration options are offered:
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Those who attend Day 3 and have access to a VASP license are welcome to register for the optional session which covers the conversion from Quantum ESPRESSP to VASP.
Registration links are coming soon. Registration has closed.
Any questions about the sessions or topics covered please contact Lisa Fredin lafredin at lehigh.edu
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| 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 | Introduction to Quantum Chemistry |
| 11AM - Noon | Creating Gaussian input files and practice | |
| Noon - 1PM | Lunch Break | |
| 1PM - 2PM | Running Gaussian jobs 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.) |
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