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.
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Registration options (select one, in-person only, registration is closed):
- 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
An additional registration is required for the VASP session at the end of the third day (see below).
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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.) |
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