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Density Functional Theory (DFT) is a reformulation of the traditional Schrodinger equation approach to quantum mechanics. It describes the ground state properties of a system in terms of the electron density. This page will not attempt to serve as a tutorial for understanding DFT, but rather to point the interested person to useful resources where he/she can find more information on a topic.
- Schneider’s Computational Chemistry course on github.
- Kitchin’s introduction to DFT for various applications.
- Density Functional Theory: A Practical Introduction by David Sholl and Jan Steckel
- DFT Versus the “Real World” by Peter Feibelman of Sandia National Lab
- Electronic Structure by Richard Martin, if you really want to look under the hood
- Essentials of Computational Chemistry by Christopher Cramer