Learn Density Functional Theory

Density Functional Theory (DFT) is the choice method of calculating quantum chemistry today. Here, we've assembled many review articles from our group as well as the ABC of DFT.


Learn the ABCs of DFT. 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 kieron@uci.edu. These notes may not be reproduced for anything other than individual use. Copyright by Kieron Burke.

Other useful tutorials we recommend can be found here.

Reviews of DFT
[155] DFT: A Theory Full of Holes? Aurora Pribram-Jones, David A. Gross, Kieron Burke, Annual Review of Physical Chemistry 66, 283-304 (2015). [bibtex] [pdf]
[139] Perspective on density functional theory K. Burke, J. Chem. Phys. 136, 150901 (2012). [bibtex] [pdf]
[136] DFT in a nutshell Kieron Burke, Lucas O. Wagner, Int. J. Quant. Chem. 113, 96-101 (2013). [bibtex] [pdf]
[115] Which functional should I choose? D. Rappoport, N. R. M. Crawford, Filipp Furche, Kieron Burke, Chapter in Computational Inorganic and Bioinorganic Chemistry (2009). [bibtex] [pdf]
[90] Exact Conditions Kieron Burke, Chapter in Lecture Notes in Physics 706, 181 (2006). [bibtex] [pdf]
[67] What is time-dependent density functional theory? Successes and Challenges N. T. Maitra, Adam Wasserman, Kieron Burke, Chapter in Electron Correlations and Materials Properties 2 285 (2003). [bibtex] [pdf]
[60] Ten topical questions in time-dependent density functional theory N. T. Maitra, Kieron Burke, H. Appel, E. K. U. Gross, R. van Leeuwen, Chapter in Reviews in Modern Quantum Chemistry: A Celebration of the Contributions of R.G. Parr 1186-1225 (2001). [bibtex] [pdf]
[38] Digging into the exchange-correlation energy: The exchange-correlation hole Kieron Burke, Chapter in Electronic Density Functional Theory: Recent Progress and New Directions 19 (1997). [bibtex] [pdf]
Reviews of Time Dependent DFT
[96] Time-Dependent Density Functional Theory in Quantum Chemistry Filipp Furche, Kieron Burke, Chapter in Annual Reports in Computational Chemistry 1, 19 - 30 (2005). [bibtex] [pdf]
[91] Basics of TDDFT E. K. U. Gross, Kieron Burke, Chapter in Lecture Notes in Physics 706, 1 (2006). [bibtex] [pdf]
[84] Time-dependent density functional theory: Past, present, and future Kieron Burke, Jan Werschnik, E. K. U. Gross, J. Chem. Phys. 123, 062206 (2005). [bibtex] [pdf]
[49] A guided tour of time-dependent density functional theory Kieron Burke, E. K. U. Gross, Chapter in Density functionals: Theory and applications (1998). [bibtex] [pdf]
Reviews of Thermal DFT
[179] Direct extraction of excitation energies from ensemble density-functional theory Zeng-hui Yang, Aurora Pribram-Jones, Kieron Burke, Carsten A. Ullrich, Phys. Rev. Lett. 119, 033003 (2017). [supplementary information] [bibtex] [pdf]
[178] Warming Up Density Functional Theory Justin C Smith, Francisca Sagredo, Kieron Burke, Chapter in Frontiers of Quantum Chemistry 249--271 (2018). [bibtex] [pdf]
[148] Thermal Density Functional Theory in Context Aurora Pribram-Jones, Stefano Pittalis, E.K.U. Gross, Kieron Burke, Frontiers and Challenges in Warm Dense Matter, edited by F. Graziani, et al. (Springer) (2013). [bibtex] [pdf]
Reviews of Transport with DFT