Stochastic Methods in Electronic Structure

This is a collection of materials that are used in a school on stochastic methods. Contributions from (in alphabetical order):

• George Booth
• Bryan Clark
• Ken Jordan
• Brenda Rubenstein
• James Shepherd
• Luke Shulenberger
• Cyrus Umrigar
• Lucas Wagner

The next school will be held the week of July 29 in Pittsburg. Logistical information is available here: https://molssi.org/event/school-on-stochastic-approaches-to-electronic-structure-calculations/

Packages used

• python (3.6 or above recommended)
• pandas - for data analysis
• numpy - for fast numerical calculations
• matplotlib - for plotting

Recommended reading material

General quantum chemistry

• Szabo and Ostlund

Software resources

• Anaconda - an easy way to install Python
• Software Carpentry lessons: Git/Basic Python/Plotting in Python

Specific methods:

• AFQMC: Motta review/Constrained path AFQMC
• FCI-QMC: Booth
• VMC and DMC: Foulkes review/Umrigar/Wagner