INTRODUCTION

1/20 Introduction: Organization of Class, Historical Perspective, "Computer Experiments" Lecture01.pdf

MOLECULAR DYNAMICS

1/22 Introduction to Molecular Dynamics Lecture02.pdf

1/27 Lennard-Jones Molecular Dynamics Lecture03.pdf

1/29 Energy Minimization, Geometry Optimization, and Seeing What You're Doing Lecture04.pdf

2/3 A Day of Class Simulation: MD of Carbon Nanotubes Lecture05.pdf

2/5 A Whole Lecture on Intra- and Intermolecular Potentials Lecture06.pdf

MONTE CARLO METHODS AND SIMULATING PHASE TRANSITIONS

2/10 Introduction to Monte Carlo Methods Lecture07.pdf

2/12 Monte Carlo Simulation, continued Lecture08.pdf

2/17 A Day of Class Simulation : Monte Carlo Simulation of Hard-Sphere Liquids Lecture09.pdf

2/19 Kinetic Monte Carlo Methods : Bringing Time Back Lecture10.pdf

2/24 Simulating Phase Transitions. Critical Slowing Down, and Finite Size Effects. Lecture11.pdf

2/27 A Day of Class Simulation: Magnetism with a Toy Model (Ising) Lecture12.pdf

COMPUTATIONAL QUANTUM MECHANICS, Part I

3/3 Introduction. Quantum Chemistry Methods, Molecular Orbital Calculations, Tight-Binding Lecture13.pdf

3/5 Quantum Chemistry - Hartree-Fock and Basis Sets Lecture14.pdf

3/10 Quantum Chemistry - A Day of Class Simulation: Tight-Binding and Hartree-Fock Calculations

3/12 More and Less than Hartree-Fock, and Pseudos Too Lecture16.pdf

3/17 Tight Binding, and Moving Towards Density Functional Theory Lecture17.pdf

3/19 Density Functional Theory: What it Does and Doesn’t Do Lecture18.pdf

SPRING BREAK

COMPUTATIONAL QUANTUM MECHANICS, Part II

3/31 Band Structure, Density of States, & In-Class Simulation Lecture19.pdf

4/2 Finishing Last Week’s Simulation, and a Little on Reactions Lecture20.pdf

4/7 can’t find this lecture.

4/9 Simulating Water and Examples in Computational Biology Lecture21.pdf

4/14 Quantum Monte Carlo I - guest lecture: Dr. Lucas Wagner Lecture22.pdf

4/16 Quantum Monte Carlo II - guest lecture: Dr. Lucas Wagner Lecture23.pdf

4/21 Pop Quiz (not just for 4th graders anymore!) Lecture24.pdf Answers

SPECIAL TOPICS

4/23 Beyond Density Functional Theory: Excited State Properties (GW, BSE), Transport Properties Lecture25.pdf

4/28 Capturing Rare Events - guest lecture: Dr. Yosuke Kanai

Computing the Mechanical Properties of Materials

Modeling Morphological Evolution: Phase Field Methods

Computational Biology -- guest lecture

Verification, Validation, and Some Examples.

Group Discussion Day: How would you simulate? ...

Final project presentations: May 14, 19, 21

Click on any of the links below to view the lecture notes.