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Atomistic View of Materials: Modeling & Simulation

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Introduction

Lectures

Class Intro

Quantum mechanics and electronic structure

Lectures

Introduction to QM

The hydrogen atom

The nature of bonding

Molecular orbitals theory

Hartree and Hartree-Fock

Hartree, HartreeFock and Post-HartreeFock methods

Density Functional Theory

Electronic Structure of Crystals

Excited States: Koopman's theorem

Additional Material: Hartree-Fock method (1)

Additional material: Hartree-Fock method (2)

Additional Material: Density functional theory

Additional Material: Koopmans' theorem

Homework

Homework 1 - Due Sep 3

Homework 2 - Due Sep 10

Homework 3 - Due Sep 17

Homework 4 - Due Oct 6

Homework 5 - Due Oct 15

Homework 6 - Due Oct 22

Practice Homework 5

Practice Homework 6

Practice Homework 7

Molecular dynamics simulations

Lectures

Introduction to Molecular Dynamics

Atomic interactions and force fields for molecular materials

Interatomic potentials for metals and semiconductors

Reactive Potentials

Normal Modes & Phonons

Additional material: Numerical integrators

Additional material: Interatomic potentials

Additional material: MD Applications

Homework

HW7 - Due 10/29

HW8 Due 11/10

HW9 Due 11/17

Homework 1

Statistical mechanics

Lectures

Statistical Mechanics: Intro

Stat Mech: Harmonic Solid

Stat Mech and MD

Additional Reading: Canonical ensembles

Additional Reading: Fluctuations and vibrations

Additional Reading: Thermostats and barostats

Additional Resources

Lectures

Projects

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