Welcome to the Github website for Computational Catalysis Course (CHEG-5395-4995) offered by the Department of Chemical and Biomolecular Engineering at the University of Connecticut.

Overview

Your hands-on practices, Homework 4 and final project of this course will Quantum ESPRESSO (QE). We also use Atomic Simulation Environment (ASE) and other tools to visualize, manipulate and post-process calculations. Computing resources for this course are provided by UCONN’s HPC facility on the Storrs campus.

This website provides useful instructions and resources for research in our group, including but not limited to:

Getting Started

• Setting up accounts on HPC clusters.
• Tutorials
  1. UNIX Command Lines
  2. Python

Conducting Calculations

• Running Jobs on clusters
• Introduction to packages (HW3).
  1. ASE and Quantum Espresso

Final Project

• Teams and Timeline
• Project Description

Useful Links

1. UNIX Tutorial for Beginners
2. Top 10 Best Cheat Sheets and Tutorials for Linux / UNIX Commands
3. Intro to Vim and Nano
4. Atomic Simulation Environment
5. CatApp
6. Searchable CatApp
7. Scaling Relations Plotter
8. CatMAP