Density Functional Theory: A Practical Introduction

Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. In this lecture the basic theoretical underpinnings and concepts underlying DFT calculations are introduced.Practical applications of DFT, focusing on plane-wave DFT, are discussed and hands-on training is providedusing the open-source code ABINIT.The course is well-suited for students of materials science, physics and chemistry who want to use DFT in their work, but who do not require extensive knowledge of theory and mathematical details.