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 Koentopp, Max, Connie Chang, Kieron Burke and Car, Roberto
Abstract:
Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When molecules are weakly coupled to leads, local and gradient-corrected approximations fail, as the Kohn-Sham levels are misaligned. In the weak bias regime, exchange-correlation corrections to the current are missed by the standard methodology. For finite bias, a new methodology for performing calculations can be rigorously derived using an extension of time-dependent current density functional theory from the Schrödinger equation to a master equation.
Reference:
Density functional calculations of nanoscale conductance Koentopp, Max, Connie Chang, Kieron Burke and Car, Roberto, Journal of Physics: Condensed Matter 20, 083203 (2008).
Bibtex Entry:
@article{KCBC08,
	Pub-num = {103},
	Abstract = {Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When molecules are weakly coupled to leads, local and gradient-corrected approximations fail, as the Kohn-Sham levels are misaligned. In the weak bias regime, exchange-correlation corrections to the current are missed by the standard methodology. For finite bias, a new methodology for performing calculations can be rigorously derived using an extension of time-dependent current density functional theory from the Schr{\"o}dinger equation to a master equation.},
	Author = {Koentopp, Max and Connie Chang and Kieron Burke and Car, Roberto},
	Date-Modified = {2013-02-12 00:16:04 +0000},
	Journal = {Journal of Physics: Condensed Matter},
	Number = {8},
	Pages = {083203},
	Title = {Density functional calculations of nanoscale conductance},
	Url = {http://stacks.iop.org/0953-8984/20/i=8/a=083203},
	Volume = {20},
	Year = {2008},
	keywords = {transport,DFTtrans},
	Bdsk-Url-1 = {http://stacks.iop.org/0953-8984/20/i=8/a=083203}}
Reviews of Time Dependent DFT
by Koentopp, Max, Connie Chang, Kieron Burke and Car, Roberto
Abstract:
Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When molecules are weakly coupled to leads, local and gradient-corrected approximations fail, as the Kohn-Sham levels are misaligned. In the weak bias regime, exchange-correlation corrections to the current are missed by the standard methodology. For finite bias, a new methodology for performing calculations can be rigorously derived using an extension of time-dependent current density functional theory from the Schrödinger equation to a master equation.
Reference:
Density functional calculations of nanoscale conductance Koentopp, Max, Connie Chang, Kieron Burke and Car, Roberto, Journal of Physics: Condensed Matter 20, 083203 (2008).
Bibtex Entry:
@article{KCBC08,
	Pub-num = {103},
	Abstract = {Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When molecules are weakly coupled to leads, local and gradient-corrected approximations fail, as the Kohn-Sham levels are misaligned. In the weak bias regime, exchange-correlation corrections to the current are missed by the standard methodology. For finite bias, a new methodology for performing calculations can be rigorously derived using an extension of time-dependent current density functional theory from the Schr{\"o}dinger equation to a master equation.},
	Author = {Koentopp, Max and Connie Chang and Kieron Burke and Car, Roberto},
	Date-Modified = {2013-02-12 00:16:04 +0000},
	Journal = {Journal of Physics: Condensed Matter},
	Number = {8},
	Pages = {083203},
	Title = {Density functional calculations of nanoscale conductance},
	Url = {http://stacks.iop.org/0953-8984/20/i=8/a=083203},
	Volume = {20},
	Year = {2008},
	keywords = {transport,DFTtrans},
	Bdsk-Url-1 = {http://stacks.iop.org/0953-8984/20/i=8/a=083203}}
Reviews of Thermal DFT
by Koentopp, Max, Connie Chang, Kieron Burke and Car, Roberto
Abstract:
Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When molecules are weakly coupled to leads, local and gradient-corrected approximations fail, as the Kohn-Sham levels are misaligned. In the weak bias regime, exchange-correlation corrections to the current are missed by the standard methodology. For finite bias, a new methodology for performing calculations can be rigorously derived using an extension of time-dependent current density functional theory from the Schrödinger equation to a master equation.
Reference:
Density functional calculations of nanoscale conductance Koentopp, Max, Connie Chang, Kieron Burke and Car, Roberto, Journal of Physics: Condensed Matter 20, 083203 (2008).
Bibtex Entry:
@article{KCBC08,
	Pub-num = {103},
	Abstract = {Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When molecules are weakly coupled to leads, local and gradient-corrected approximations fail, as the Kohn-Sham levels are misaligned. In the weak bias regime, exchange-correlation corrections to the current are missed by the standard methodology. For finite bias, a new methodology for performing calculations can be rigorously derived using an extension of time-dependent current density functional theory from the Schr{\"o}dinger equation to a master equation.},
	Author = {Koentopp, Max and Connie Chang and Kieron Burke and Car, Roberto},
	Date-Modified = {2013-02-12 00:16:04 +0000},
	Journal = {Journal of Physics: Condensed Matter},
	Number = {8},
	Pages = {083203},
	Title = {Density functional calculations of nanoscale conductance},
	Url = {http://stacks.iop.org/0953-8984/20/i=8/a=083203},
	Volume = {20},
	Year = {2008},
	keywords = {transport,DFTtrans},
	Bdsk-Url-1 = {http://stacks.iop.org/0953-8984/20/i=8/a=083203}}
Reviews of Transport with DFT
by Koentopp, Max, Connie Chang, Kieron Burke and Car, Roberto
Abstract:
Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When molecules are weakly coupled to leads, local and gradient-corrected approximations fail, as the Kohn-Sham levels are misaligned. In the weak bias regime, exchange-correlation corrections to the current are missed by the standard methodology. For finite bias, a new methodology for performing calculations can be rigorously derived using an extension of time-dependent current density functional theory from the Schrödinger equation to a master equation.
Reference:
Density functional calculations of nanoscale conductance Koentopp, Max, Connie Chang, Kieron Burke and Car, Roberto, Journal of Physics: Condensed Matter 20, 083203 (2008).
Bibtex Entry:
@article{KCBC08,
	Pub-num = {103},
	Abstract = {Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When molecules are weakly coupled to leads, local and gradient-corrected approximations fail, as the Kohn-Sham levels are misaligned. In the weak bias regime, exchange-correlation corrections to the current are missed by the standard methodology. For finite bias, a new methodology for performing calculations can be rigorously derived using an extension of time-dependent current density functional theory from the Schr{\"o}dinger equation to a master equation.},
	Author = {Koentopp, Max and Connie Chang and Kieron Burke and Car, Roberto},
	Date-Modified = {2013-02-12 00:16:04 +0000},
	Journal = {Journal of Physics: Condensed Matter},
	Number = {8},
	Pages = {083203},
	Title = {Density functional calculations of nanoscale conductance},
	Url = {http://stacks.iop.org/0953-8984/20/i=8/a=083203},
	Volume = {20},
	Year = {2008},
	keywords = {transport,DFTtrans},
	Bdsk-Url-1 = {http://stacks.iop.org/0953-8984/20/i=8/a=083203}}