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Week 1: Quantum Mechanics and Electronic Structure
- Homework 1.3: Ab initio calculations using nanoHUB
Week 2: Electronic Structure and Bonding of Molecules and Crystals
- The DFT calculations with Quantum ESPRESSO tool is needed for Week Two Homework
Week 3: Dynamic of Atoms: Classical Mechanics and MD Simulations
- Homework 3.3: Molecular dynamics simulations