Understanding and Optimizing DFT Calculations

Introduction

This section will introduce the concept of convergence of parameters. Convergence testing is a necessary first step in any computational study using DFT. We introduce these concepts and the relevant parameters for both QE (kpt mesh and planewave cutoff) and SPARC (kpt mesh and mesh spacing). The goal is to provide some insight into a very important topic in computational chemistry, but one that is not often discussed in tremendous detail in journal publications. The exercises will also introduce the “egg-box” effect which effects real space codes and can have a dramatic impact on the accuracy and validity of adsorption calculations. After completing this section, you should have a hegihtened awareness of the importance of compuatational parameters and the impact that they can have on the results of your calculations.