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):
- Entire workshop (May 29-31)
- Day 1 only (May 29), Linux basics and high-performance computing (HPC)
- Days 1 & 2 (May 29-30), Linux basics, HPC, and molecular calculations
- Days 1 & 3 (May 29, 31), Linux basics, HPC, and materials calculations
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| Day | Time | Topic |
|---|---|---|
| May 29, 2024 | 10AM - Noon | Introduction to Basic Linux commands and practice |
| Noon - 1PM | Lunch Break | |
| 1PM - 2PM | Introduction to HPC | |
| 2PM - 4PM | Linux and SLURM practice | |
| May 30, 2024 | 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 | |
| May 31, 2024 | 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 session is optional, and requires access to a VASP license through your research group.) |
...