Density Functional Theory Overview - 2023 Virtual Winter School in Computational Chemistry

Explore an in-depth overview of density functional theory (DFT) methods in this lecture by Prof. Martin Head-Gordon from the University of California, Berkeley. Delve into topics such as Jacob's Ladder, delocalization, dispersion, functional design, and combinatorial approaches. Learn about data categories, ingredients, and outcomes in functional development. Examine numerical performance, group data, and potential failure modes. Gain insights into the latest advancements in DFT through this comprehensive presentation, which was part of the Q-Chem Workshop at the 2023 Virtual Winter School in Computational Chemistry.

Syllabus

Introduction
Density Functional Theory
Jacobs Ladder
Delocalization
Dispersion
Functional Design
Combinatorial Design
Survival is the most transferable
Data categories
Ingredients
Outcome
How it was done
The combinatorial search
Numerical performance
Group data
Conclusion
Failure Modes
Questions