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From Atoms to Materials - Predictive Theory and Simulations

nanohubtechtalks via YouTube

Overview

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Explore the fundamental physics governing materials at atomic scales through this comprehensive five-unit online course that develops a unified framework connecting atomic-level processes to macroscopic material properties. Master quantum mechanics and electronic structure fundamentals, starting with basic quantum principles and progressing through the hydrogen atom, excited states, and optical quantum wells. Delve into electronic structure and chemical bonding by examining the nature of chemical bonds, simple hydride structures, atomic orbital combinations, and crystal electronic structures including band theory. Learn molecular dynamics simulations and interatomic potentials for various material systems including metals, semiconductors, and molecular materials, while understanding normal modes and phonons in atomic dynamics. Connect microscopic and macroscopic worlds through statistical mechanics, exploring canonical ensembles, harmonic solid behavior, quantum statistical mechanics of electrons, and isothermal/isobaric molecular dynamics simulations. Advance to ab initio electronic structure calculations using Hartree-Fock methods, density functional theory, reactive interatomic potentials, and practical applications in thermal transport modeling. Designed at graduate-level rigor for first-year students, this course requires no admission requirements and can be completed remotely from anywhere in the world, making advanced materials science education accessible to a global audience.

Syllabus

nanoHUB-U Atoms to Materials L1.1: Quantum Mechanics & Electronic Structure - Course Overview
nanoHUB-U Atoms to Materials L1.2: Quantum Mechanics & Electronic Structure - Why Quantum Mechanics?
nanoHUB-U Atoms to Materials L1.3: Quantum Mechanics & Electronic Structure - Quantum Mechanics
nanoHUB-U Atoms to Materisls L1.4: Quantum Mechanics & Electronic Structure - Quantum Well, Optical
nanoHUB-U Atoms to Materials L1.5: Quantum Mechanics & Electronic Structure - The Hydrogen Atom
nanoHUB-U Atoms to Materials L1.6: Quantum Mechanics & Electronic Structure - Excited States of H
nanoHUB-U Atoms to Materials L2.1: Electronic Structure & Bonding - The Nature Chemical Bond
nanoHUB-U Atoms to Materials L2.2: Electronic Structure & Bonding - Structure of Simple Hydrides
nanoHUB-U Atoms to Materials L2.3: Electronic Structure & Bonding - Combination of Atomic Orbitals
nanoHUB-U Atoms to Materials L2.4: Electronic Structure & Bonding - Electronic Structure of Crystals
nanoHUB-U Atoms to Materials L2.5: Electronic Structure & Bonding - Electronic Structure Review
nanoHUB-U Atoms to Materials L2.6: Electronic Structure & Bonding - Electronic Band Structures
nanoHUB-U Atoms to Materials L3.1: What is "Molecular Dynamics"?
nanoHUB-U Atoms to Materials L3.2: Interatomic Potentials for Molecular Materials
nanoHUB-U Atoms to Materials L3.3: Interatomic Potentials for Molecular Materials
nanoHUB-U Atoms to Materials L3.4: Potentials for Metals and Semiconductors
nanoHUB-U Atoms to Materials L3.5: Normal Modes and Phonons
nanoHUB-U Atoms to Materials L3.6: Atomic Dynamics - Final Examples and Review
nanoHUB-U Atoms to Materials L4.1: Connecting the Micro and Macro Worlds
nanoHUB-U Atoms to Materials L4.2: The Canonical Ensemble and Microscopic Definition of T
nanoHUB-U Atoms to Materials L4.3: Statistical Mechanics of the Harmonic Solid
nanoHUB-U Atoms to Materials L4.4: The Quantum Harmonic Solid
nanoHUB-U Atoms to Materials L4.5: Isothermal & Isobaric MD Simulations
nanoHUB-U Atoms to Materials L4.6: Quantum Statistical Mechanics of Electrons
nanoHUB-U Atoms to Materials L5.1: Ab Initio Electronic Structure Calculations
nanoHUB-U Atoms to Materials L5.2:Hartree-Fock and Exchange Interaction
nanoHUB-U Atoms to Materials L5.3: Density Functional Theory
nanoHUB-U Atoms to Materials L5.4: Reactive Interatomic Potentials
nanoHUB-U Atoms to Materials L5.5: Thermal Transport Example
nanoHUB-U Atoms to Materials L5.6: Final Thoughts and Additional Resources

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nanohubtechtalks

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