Winter 2016—Prof.

Giulia Galli, Institute for Molecular Engineering

gagalli@uchicago.edu
http://galligroup.uchicago.edu/
Office hours: by appointment
Date Activity Topic

Monday, January 4th Lecture 1 Introduction

Wednesday, January 6th
Monday, January 11th
Monday, January 11th
Wednesday, January 13th
Wednesday, January 20th
Lecture 2 Schoedinger Equation (SE): Hartree-
Fock approx. & self-consistency
Lecture 3 Quantum Chemistry beyond Hartree-
Fock: perturbation theory for
wavefunction methods
Homework 1
assigned
Lecture 4 Quantum Chemistry: basis set
expansions and error analysis
Lecture 5 Introduction to Density Functional Theory
(DFT): Variational theorem; functional
minimizations

Wednesday, January 20st Homework 1

due &
Homework 2
assigned
Monday, January 25h Lecture 6 The electron gas and local functionals
Wednesday, January 27th Lecture 7 Non local functionals
Wednesday, January 27th Homework 2
due &
Homework 3
assigned
Monday, February 1st, Lecture 8 The Kohn-Sham (KS) equations (from
linear to non-linear Schroedinger-like
equations)
Wednesday, February 3rd Lecture 9 Pseudopotentials: integrating “out” core
electron complexity (integro-differential
equations)
Monday, February 8th Midterm 1 All material covered Jan. 4th-feb. 3rd.
Wednesday, February 10th Homework 3
due &
Homework 4
assigned
Wednesday, February 10th Lecture 10 Periodic potentials and Bloch theorem;
basis sets and boundary conditions
Monday, February 15th Lecture 11 KS: optimization methods (incl.
conjugate gradients and simulated
annealing)
Monday, February 15th Homework 4
 due &
Homework 5
assigned
Wednesday, February 17th Lecture 12 Coupling SE and Maxwell equations
within perturbation theory: simplified intro
to Green Functions
Monday, February 22nd Lecture 13 Heat equation—boundary conditions

Monday, February 22nd Homework 5

due &
Homework 6
assigned
Wednesday, February 24th Lecture 14 Heat transport using the Boltzmann
equation
Monday, February 29th Midterm 2 All material covered Feb. 10th-24th
Wednesday, March 2th Lecture 15 Electronic transport using the Boltzmann
equation
Wednesday, March 2th Homework 6
due &
Homework 7
assigned
Monday, March 7th Lecture 16 Diffusion equation
Wednesday, March 9th Lecture 17 Continuity equation
Wednesday, March 9th Homework 7
due & project
assigned

GRADES:

Midterm 1: 20%

Midterm 2: 20%

Homework: 20%

Final project: 40 %