The ABC of DFT

Please find below various chapters of the density functional book being developed by Kieron Burke. These are being turned into a delta version right now. They should be particularly good for users, who wish to understand the fundamental theory in a little more depth, in order to make intelligent decisions about which calculations to run. They should also be useful for developers, in allowing new students and postdocs to teach themselves basic DFT any time, on their own.

Entire book, but with pieces missing and needing rewriting. WATCH OUT, its 104 pages! For solutions to the exercises, please email Kieron at These notes may not be reproduced for anything other than individual use. Copyright by Kieron Burke.


Below are some excellent DFT tutorials created by John Perdew, Kieron Burke, Carsten Ullrich and Neepa Maitra for the APS 2008 march meeting. These tutorials not only cover the fundamental principles of DFT, but also provide a nice review of the current advances and applications of DFT. Please ask the authors for permission if you want to use these materials.

John's talk (pdf) and Kieron's talk (pdf, powerpoint) are on ground-state DFT. Carsten and Neepa's talk (pdf, powerpoint) is about time-dependent DFT.

Other references

[1] Nobel lectures on DFT, including many other useful references.

[2] Selected literature from the APS 2008 march meeting.

[3] Density Functional Theory, R.M. Dreizler and E.K.U. Gross (Springer-Verlag, Berlin, 1990).

[4] Density Functional Theory of Atoms and Molecules, R.G. Parr and W. Yang (Oxford, New York, 1989).

[5] A chemist's guide to density functional theory, W. Koch and M.C. Holthausen, (Wiley-VCH, Weinheim, 2000).

[6] Intro article by Perdew and Kurth (ps).

[7] A Primer in Density Functional Theory , ed. C. Fiolhais, F. Nogueira, and M. Marques (Springer-Verlag, NY, 2003).

[8] Time-dependent density functional theory, ed. M. Marques, C.A. Ullrich, F. Noguiera, A. Rubio, K. Burke, and E.K.U. Gross (Springer, Heidelberg, 2006).

[9] Time-dependent density-functional theory: concepts and applications, C.A. Ullrich (Oxford University Press, 2011).


Please find the subroutines for PBE here.

Please find the subroutines for PBEsol here. PBEsol is intended to improve on PBE for equilibrium properties such as bond lengths and lattice parameters, but typically is worse for dissociation or cohesive energies.

Search engines

ANTPAC: UCI library search
ISI Web of Knowledge
EBSCO host
arXiv (cond-mat, etc)
Google Scholar
Physical Review Search



DOE, NSF, ONR, PRF, Res. Corp., SFI


(Last updated July. 18, 2012).

NSF: CHE-1112442, NSF, Non-Empirical Density Functional Theory for Computational Chemistry and Materials Science, 08/01/11 - 07/31/14

Electron Transport/TDDFT
DE-FG02-08ER46496, DOE, Density Functional Calculations of Transport Through Single Molecules, 05/01/11 - 04/30/14

Machine Learning
CHE-1240252, NSF (EAGER), EAGER: Density functionals from Machine Learning, 05/01/12 - 04/30/14

DOE (info to be updated)