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.

Teaching the Theory in Density Functional Theory Video Series

In 2017 CECAM (The European Center for Atomic and Molecular Calculations) produced a great set of videos on DFT during a week long workshop. Link to all of the videos here The lecture broadly cover most aspects of DFT and are presented by variety of well know DFT theorists.

But why spend a week of your time watching videos when you can get the same results in just 5 minunets!? Sing along with Kieron and become a DFT expert today!

Reviews of DFT
8 results
[155] DFT: A Theory Full of Holes? Pribram-Jones, Aurora, Gross, David A. and Burke, Kieron, Annual Review of Physical Chemistry 66, 283-304 (2015). (PMID: 25830374) [bibtex] [pdf] [doi]
[139] Perspective on density functional theory K. Burke, J. Chem. Phys. 136, 150901 (2012). [bibtex] [pdf]
[136] DFT in a nutshell Kieron Burke and Lucas O. Wagner, Int. J. Quant. Chem. 113, 96-101 (2013). [bibtex] [pdf] [doi]
[115] Which functional should I choose? D. Rappoport, N. R. M. Crawford, Furche, Filipp and Kieron Burke, Chapter in Computational Inorganic and Bioinorganic Chemistry (2009). [bibtex] [pdf]
[090] Exact Conditions Kieron Burke, Chapter in Lecture Notes in Physics 706, 181 (2006). [bibtex] [pdf] [doi]
[067] What is time-dependent density functional theory? Successes and Challenges Maitra, N. T., Wasserman, Adam and Kieron Burke, Chapter in Electron Correlations and Materials Properties 2 285 (2003). [bibtex] [pdf]
[060] Ten topical questions in time-dependent density functional theory Maitra, N. T., Kieron Burke, Appel, H., E. K. U. Gross and R. van Leeuwen, Chapter in Reviews in Modern Quantum Chemistry: A Celebration of the Contributions of R.G. Parr 1186-1225 (2001). [bibtex] [pdf]
[038] 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
4 results
[096] Time-Dependent Density Functional Theory in Quantum Chemistry Furche, Filipp and Kieron Burke, Chapter in Annual Reports in Computational Chemistry 1, 19 - 30 (2005). [bibtex] [pdf] [doi]
[091] Basics of TDDFT E. K. U. Gross and Kieron Burke, Chapter in Lecture Notes in Physics 706, 1 (2006). [bibtex] [pdf] [doi]
[084] Time-dependent density functional theory: Past, present, and future Kieron Burke, Jan Werschnik and E. K. U. Gross, J. Chem. Phys. 123, 062206 (2005). [bibtex] [pdf] [doi]
[049] A guided tour of time-dependent density functional theory Kieron Burke and E. K. U. Gross, Chapter in Density functionals: Theory and applications (1998). [bibtex] [pdf]
Reviews of Thermal DFT
7 results
[182] Thermal stitching: Combining the advantages of different quantum fermion solvers Justin C. Smith and Kieron Burke, Phys. Rev. B 98, 075148 (2018). [bibtex] [pdf] [doi] [arXiv]
[179] Direct Extraction of Excitation Energies from Ensemble Density-Functional Theory Yang, Zeng-hui, Pribram-Jones, Aurora, Burke, Kieron and Ullrich, Carsten A., Phys. Rev. Lett. 119, 033003 (2017). [supplementary information] [bibtex] [pdf] [doi]
[178] Warming Up Density Functional Theory Smith, Justin C., Sagredo, Francisca and Burke, Kieron, Chapter in Frontiers of Quantum Chemistry 249–271 (2018). [bibtex] [pdf] [doi] [arXiv]
[172] Exact conditions on the temperature dependence of density functionals Burke, K., Smith, J. C., Grabowski, P. E. and Pribram-Jones, A., Phys. Rev. B 93, 195132 (2016). [bibtex] [pdf] [doi]
[169] Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem Pribram-Jones, Aurora, Grabowski, Paul E. and Burke, Kieron, Phys. Rev. Lett. 116, 233001 (2016). [bibtex] [pdf] [doi]
[167] Exact thermal density functional theory for a model system: Correlation components and accuracy of the zero-temperature exchange-correlation approximation Smith, J. C., Pribram-Jones, A. and Burke, K., Phys. Rev. B 93, 245131 (2016). [bibtex] [pdf] [doi]
[148] Thermal Density Functional Theory in Context Pribram-Jones, Aurora, Pittalis, Stefano, Gross, E. K. U., Burke, Kieron, Chapter in Frontiers and Challenges in Warm Dense Matter 25–60 (2014). [bibtex] [pdf] [doi]