VIP Materials

Welcome to the VIP portion of the Medford group training materials. Here, you will find a brief enumeration of the lectures and exercises that you will be expected to complete as part of the training sub-team. You are more than welcome to explore the additional content, and you may find it helpful to return here after you’ve joined a sub-team for additional instruction. Keep in mind that you must complete the exercises enumerated here.

Lectures

• HPC: Introduction to Linux and High-Performance Computing

• PY: Introduction to Basic Python Tools

• ASE: Introduction to Manipulating Atoms in Python

• PACE: Running DFT on PACE

• ADS: Adsorption energy from DFT

• DFT: Introduction to Density Functional Theory

• CONV: Understanding and Optimizing DFT calculations

• Non-Parametric Models**

• High Dimensional Data**

• Dimensionality Reduction**

** Machine Learning lectures are provided for your information only and will not be lectured on this semester.

Exercises

• HPC.1-4

• PY.1-5

• ASE.1 and ASE.2-3

• PACE.1-3

• ADS.1-3

• CONV.1-3

This course is structured to provide an accelerated introduction to actually performing DFT calculations first, before providing the crucial theoretical background after you have established the requistite hands-on experience. Our hope that this “flipped” structure (do first, learn later) will ground the sometimes obtuse concepts from quantum mechanics within a more appraochable context. Therefore, it is absolutely critical that you complete all of the practical exercises in a timely fashion. We encourage you to first get through the Intro to DFT section before moving on to the convergence section, as this will give you a good basis for understanding why parameter convergence is important.