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 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
by Kieron Burke and Lucas O. Wagner
Abstract:
The purpose of this short essay is to introduce students and other newcomers to the basic ideas and uses of modern electronic density functional theory, including what kinds of approximations are in current use, and how well they work (or not). The complete newcomer should find it orients them well, while even longtime users and aficionados might find something new outside their area. Important questions varying in difficulty and effort are posed in the text, and are answered in the Supporting Information.
DOI link
Reference:
DFT in a nutshell Kieron Burke and Lucas O. Wagner, Int. J. Quant. Chem. 113, 96-101 (2013).
Bibtex Entry:
@article{BW13,
	Pub-num = {136},
	Abstract = {The purpose of this short essay is to introduce students and other newcomers to the basic ideas and uses of modern electronic density functional theory, including what kinds of approximations are in current use, and how well they work (or not). The complete newcomer should find it orients them well, while even longtime users and aficionados might find something new outside their area. Important questions varying in difficulty and effort are posed in the text, and are answered in the Supporting Information.},
	Author = {Kieron Burke and Lucas O. Wagner},
	Date-Modified = {2013-02-12 00:16:04 +0000},
	Doi = {10.1002/qua.24259},
	Journal = {Int. J. Quant. Chem.},
	Month = {01/2013},
	Pages = {96-101},
	Title = {DFT in a nutshell},
	Url = {http://dx.doi.org/10.1002/qua.24259},
	Volume = {113},
	Year = {2013},
	Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.24259},
	keywords = {DFTrev}
}
Reviews of Time Dependent DFT
by Kieron Burke and Lucas O. Wagner
Abstract:
The purpose of this short essay is to introduce students and other newcomers to the basic ideas and uses of modern electronic density functional theory, including what kinds of approximations are in current use, and how well they work (or not). The complete newcomer should find it orients them well, while even longtime users and aficionados might find something new outside their area. Important questions varying in difficulty and effort are posed in the text, and are answered in the Supporting Information.
DOI link
Reference:
DFT in a nutshell Kieron Burke and Lucas O. Wagner, Int. J. Quant. Chem. 113, 96-101 (2013).
Bibtex Entry:
@article{BW13,
	Pub-num = {136},
	Abstract = {The purpose of this short essay is to introduce students and other newcomers to the basic ideas and uses of modern electronic density functional theory, including what kinds of approximations are in current use, and how well they work (or not). The complete newcomer should find it orients them well, while even longtime users and aficionados might find something new outside their area. Important questions varying in difficulty and effort are posed in the text, and are answered in the Supporting Information.},
	Author = {Kieron Burke and Lucas O. Wagner},
	Date-Modified = {2013-02-12 00:16:04 +0000},
	Doi = {10.1002/qua.24259},
	Journal = {Int. J. Quant. Chem.},
	Month = {01/2013},
	Pages = {96-101},
	Title = {DFT in a nutshell},
	Url = {http://dx.doi.org/10.1002/qua.24259},
	Volume = {113},
	Year = {2013},
	Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.24259},
	keywords = {DFTrev}
}
Reviews of Thermal DFT
by Kieron Burke and Lucas O. Wagner
Abstract:
The purpose of this short essay is to introduce students and other newcomers to the basic ideas and uses of modern electronic density functional theory, including what kinds of approximations are in current use, and how well they work (or not). The complete newcomer should find it orients them well, while even longtime users and aficionados might find something new outside their area. Important questions varying in difficulty and effort are posed in the text, and are answered in the Supporting Information.
DOI link
Reference:
DFT in a nutshell Kieron Burke and Lucas O. Wagner, Int. J. Quant. Chem. 113, 96-101 (2013).
Bibtex Entry:
@article{BW13,
	Pub-num = {136},
	Abstract = {The purpose of this short essay is to introduce students and other newcomers to the basic ideas and uses of modern electronic density functional theory, including what kinds of approximations are in current use, and how well they work (or not). The complete newcomer should find it orients them well, while even longtime users and aficionados might find something new outside their area. Important questions varying in difficulty and effort are posed in the text, and are answered in the Supporting Information.},
	Author = {Kieron Burke and Lucas O. Wagner},
	Date-Modified = {2013-02-12 00:16:04 +0000},
	Doi = {10.1002/qua.24259},
	Journal = {Int. J. Quant. Chem.},
	Month = {01/2013},
	Pages = {96-101},
	Title = {DFT in a nutshell},
	Url = {http://dx.doi.org/10.1002/qua.24259},
	Volume = {113},
	Year = {2013},
	Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.24259},
	keywords = {DFTrev}
}
Reviews of Transport with DFT
by Kieron Burke and Lucas O. Wagner
Abstract:
The purpose of this short essay is to introduce students and other newcomers to the basic ideas and uses of modern electronic density functional theory, including what kinds of approximations are in current use, and how well they work (or not). The complete newcomer should find it orients them well, while even longtime users and aficionados might find something new outside their area. Important questions varying in difficulty and effort are posed in the text, and are answered in the Supporting Information.
DOI link
Reference:
DFT in a nutshell Kieron Burke and Lucas O. Wagner, Int. J. Quant. Chem. 113, 96-101 (2013).
Bibtex Entry:
@article{BW13,
	Pub-num = {136},
	Abstract = {The purpose of this short essay is to introduce students and other newcomers to the basic ideas and uses of modern electronic density functional theory, including what kinds of approximations are in current use, and how well they work (or not). The complete newcomer should find it orients them well, while even longtime users and aficionados might find something new outside their area. Important questions varying in difficulty and effort are posed in the text, and are answered in the Supporting Information.},
	Author = {Kieron Burke and Lucas O. Wagner},
	Date-Modified = {2013-02-12 00:16:04 +0000},
	Doi = {10.1002/qua.24259},
	Journal = {Int. J. Quant. Chem.},
	Month = {01/2013},
	Pages = {96-101},
	Title = {DFT in a nutshell},
	Url = {http://dx.doi.org/10.1002/qua.24259},
	Volume = {113},
	Year = {2013},
	Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.24259},
	keywords = {DFTrev}
}