|||DFT: A Theory Full of Holes? , Annual Review of Physical Chemistry 66, 283-304 (2015). [bibtex] [pdf]|
|||Perspective on density functional theory , J. Chem. Phys. 136, 150901 (2012). [bibtex] [pdf]|
|||DFT in a nutshell , Int. J. Quant. Chem. 113, 96-101 (2013). [bibtex] [pdf]|
|||Which functional should I choose? , Chapter in Computational Inorganic and Bioinorganic Chemistry (2009). [bibtex] [pdf]|
|||Exact Conditions , Chapter in Lecture Notes in Physics 706, 181 (2006). [bibtex] [pdf]|
|||What is time-dependent density functional theory? Successes and Challenges , Chapter in Electron Correlations and Materials Properties 2 285 (2003). [bibtex] [pdf]|
|||Ten topical questions in time-dependent density functional theory , Chapter in Reviews in Modern Quantum Chemistry: A Celebration of the Contributions of R.G. Parr 1186-1225 (2001). [bibtex] [pdf]|
|||Digging into the exchange-correlation energy: The exchange-correlation hole , Chapter in Electronic Density Functional Theory: Recent Progress and New Directions 19 (1997). [bibtex] [pdf]|
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.
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 firstname.lastname@example.org. 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
Reviews of Time Dependent DFT
|||Time-Dependent Density Functional Theory in Quantum Chemistry , Chapter in Annual Reports in Computational Chemistry 1, 19 - 30 (2005). [bibtex] [pdf]|
|||Basics of TDDFT , Chapter in Lecture Notes in Physics 706, 1 (2006). [bibtex] [pdf]|
|||Time-dependent density functional theory: Past, present, and future , J. Chem. Phys. 123, 062206 (2005). [bibtex] [pdf]|
|||A guided tour of time-dependent density functional theory , Chapter in Density functionals: Theory and applications (1998). [bibtex] [pdf]|
Reviews of Thermal DFT
|||Direct extraction of excitation energies from ensemble density-functional theory , Phys. Rev. Lett. 119, 033003 (2017). [supplementary information] [bibtex] [pdf]|
|||Warming Up Density Functional Theory , Chapter in Frontiers of Quantum Chemistry 249--271 (2018). [bibtex] [pdf]|
|||Thermal Density Functional Theory in Context , Frontiers and Challenges in Warm Dense Matter, edited by F. Graziani, et al. (Springer) (2013). [bibtex] [pdf]|
Reviews of Transport with DFT
|||Density functional calculations of nanoscale conductance , Journal of Physics: Condensed Matter 20, 083203 (2008). [bibtex] [pdf]|
|||Pride, Prejudice, and Penury of ab initio transport calculations for single molecules , Chapter in Nano and Molecular Electronics Handbook 24-1 (2007). [bibtex] [pdf]|