nanoHUB-U: From Atoms to Materials: Predictive Theory and Simulations
Course overview Offering: 01a Section: Self-Paced
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closeWeek 1: Quantum Mechanics and Electronic Structure
Lectures
- L1.1: Quantum Mechanics and Electronic Structure - Course Overview
- L1.2: Quantum Mechanics and Electronic Structure - Why Quantum Mechanics?
- L1.3: Quantum Mechanics and Electronic Structure - Basic Quantum Mechanics of Electronic Structure
- L1.4: Quantum Mechanics and Electronic Structure - Quantum Well, Quantization, and Optical Processes
- L1.5: Quantum Mechanics and Electronic Structure - The Hydrogen Atom
- L1.6: Quantum Mechanics and Electronic Structure - Excited States of Hydrogen and Multi-Electron Atoms
Homework
- Homework 1.1: Introduction to quantum mechanics
- Homework 1.2: The hydrogen atom
- Homework 1.3: Ab initio calculations using nanoHUB
- Tutorial and Solution: Homework 1.1 - Introduction to Quantum Mechanics
- Tutorial and Solution: Homework 1.2 - The hydrogen atom
- Tutorial and Solution: Homework 1.3 - Ab initio calculations using nanoHUB
Week 2: Electronic Structure and Bonding of Molecules and Crystals
Lectures
- L2.1: Electronic Structure and Bonding of Molecules and Crystals - The Nature Chemical Bond
- L2.2: Electronic Structure and Bonding of Molecules and Crystals - Structure of Simple Hydrides
- L2.3: Electronic Structure and Bonding of Molecules and Crystals - Linear Combination of Atomic Orbitals
- L2.4: Electronic Structure and Bonding of Molecules and Crystals - Electronic Structure of Crystals
- L2.5: Electronic Structure and Bonding of Molecules and Crystals - Electronic Band Structures
- L2.6: Electronic Structure and Bonding of Molecules and Crystals
Homework
- Homework 2.1: Molecules
- Homework 2.2: Crystals
- Homework 2.3: Density functional theory calculations of bonding and band diagrams
- The DFT calculations with Quantum ESPRESSO tool is needed for Week Two Homework
- Tutorial and Solution: Homework 2.1 - Molecules
- Tutorial and Solution: Homework 2.2 - Crystals
- Tutorial and Solution: Homework 2.3 - Density Functional Theory Calculations
Week 3: Dynamic of Atoms: Classical Mechanics and MD Simulations
Lectures
- L3.1: Dynamic of Atoms: Classical Mechanics and MD Simulations - What is Molecular Dynamics?
- L3.2: Dynamic of Atoms: Classical Mechanics and MD Simulations - Interatomic Potentials for Molecular Materials: Covalent Interactions
- L3.3: Dynamic of Atoms: Classical Mechanics and MD Simulations - Interatomic Potentials for Molecular Materials: Van Der Waals and Electrostatic Interactions
- L3.4: Dynamic of Atoms: Classical Mechanics and MD Simulations - Potentials for Metals and Semiconductors
- L3.5: Dynamic of Atoms: Classical Mechanics and MD Simulations - Normal Modes and Phonons
- L3.6: Dynamic of Atoms: Classical Mechanics and MD Simulations - Final Examples and Review
Homework
- Homework 3.1: Hamiltonian dynamics of a diatomic bond
- Homework 3.2: Force fields and atomic properties
- Homework 3.3: Molecular dynamics simulations
- Tutorial and Solution: Homework 3.1 - Hamiltonian dynamics of a diatomic bond
- Tutorial and Solution: Homework 3.2 - Force Fields and Atomic Properties
- Tutorial and Solution: Homework 3.3 - Molecular Dynamics Simulations
Week 4: Connecting Atomic Processes to the Macroscopic World - Vibrations, Optical, and Dielectric Response, Thermo-mechanical Properties
Lectures
- L4.1: Connecting Atomic Processes to the Macroscopic World - Statistical Mechanics: Connecting the Micro and Macro Worlds
- L4.2: Connecting Atomic Processes to the Macroscopic World - The Canonical Ensemble and Microscopic Definition of T
- L4.3: Connecting Atomic Processes to the Macroscopic World - Statistical Mechanics of the Harmonic Solid
- L4.4: Connecting Atomic Processes to the Macroscopic World - The Quantum Harmonic Solid
- L4.5: Connecting Atomic Processes to the Macroscopic World - Isothermal and Isobaric MD Simulations
- L4.6: Connecting Atomic Processes to the Macroscopic World - Quantum Statistical Mechanics of Electronics
Homework
- Homework 4.1: Canonical and Grand Canonical Ensembles
- Homework 4.2: Einstein crystal and solid-solid phase transformations
- Homework 4.3: Statistical Mechanics and MD simulations
- Tutorial and Solution: Homework 4.1 - Canonical and Grand Canonical Ensembles
- Tutorial and Solution: Homework 4.2 - Einstein crystal and solid-solid phase transformations
- Tutorial and Solution: Homework 4.3 - Statistical Mechanics and MD simulations
Week 5: Case Studies
Lectures
- L5.1: Case Studies - Ab Initio Electronic Structure Calculations
- L5.2: Case Studies - Hartree-Fock and Exchange Interaction
- L5.3: Case Studies - Density Functional Theory
- L5.4: Case Studies - Reactive Interatomic Potentials
- L5.5: Case Studies - Non-Equilibrium MD Simulation Example: Thermal Transport
- L5.6: Case Studies - Final Thoughts and Additional Resources
Homework
- Homework 5.1: Exchange Interaction
- Homework 5.2: Bulk modulus in GaAs
- Homework 5.3: Molecular Dynamics
- Tutorial and Solutions: 5.1-Exchange Interaction
- Tutorial and Solutions: 5.2: Bulk modulus in GaAs
- Tutorial and Solutions 5.3: Molecular Dynamics