Summer Graduate School

Ab initio or first principle electronic structure theories, particularly represented by Kohn-Sham density functional theory (KS-DFT), have been developed into workhorse tools with a wide range of scientific applications in chemistry, physics, materials science, biology etc. What is needed are new techniques that greatly extend the applicability and versatility of these approaches. At the core, many of the challenges that need to be addressed are essentially mathematical. The purpose of the workshop is to provide graduate students a self-contained introduction to electronic structure theory, with particular emphasis on frontier topics in aspects of applied analysis and numerical methods.

At the end of the summer school, the participants are encouraged (but not required) to give a poster presentation. The poster can be either about their own research related to the summer school, or about the projects given during the summer school. Unfortunately MSRI or LBNL cannot cover the cost for printing the poster

For more information, please see http://cs.lbl.gov/electronicstructure .

Suggested Prerequisites:

Applicants should be familiar with differential and integral calculus, linear algebra, numerical analysis and partial differential equations (at the level of [Bra] and [Str], see below). Knowledge of quantum mechanics is not required to attend the course, but will be helpful. The lectures will also be integrated with sessions for programming. Applicants should have some experience using MATLAB, which will be used in these sessions. Each student should bring a laptop, and we strongly recommend installing MATLAB before the start of the summer school. 

[Bra] B. Bradie, A Friendly Introduction to Numerical Analysis
[Str] W. Strauss, Partial Differential Equations: An Introduction

Topics covered

Part I. Basic quantum mechanics
1. Finite state space quantum mechanics
2. Schrodinger equation 
3. Hydrogen atom 
4. Identical particles

Part II. Ground state electronic structure theory
1. Many body Hamiltonian and Hartree-Fock theory
2. Kohn-Sham density functional theory
3. Numerical solution of density functional theory
4. Localization: Algorithms and analysis

Part III. Linear response theory
1. Perturbation theory for quantum mechanics
2. Density functional perturbation theory 
3. Time dependent density functional theory

For eligibility and how to apply, see the Summer Graduate Workshop homepage

GROUP PICTURE