Sunday, August 12, 2012

Perspective on Density Functional Theory by Kieron Burke

Kieron Burke has written a very readable perspective on density functional theory in Journal of Chemical Physics, who, very commendably, has made it freely accessible.

To whet your appetite here are some quotes from the paper:

If you wish to annoy and confuse a traditional quantum chemist, ask “How much correlation is there in the KS wavefunction?”

When teaching chemistry students, I explain that DFT is some algorithm meaning unreliable, while ab initio is Latin for too expensive.

Interestingly, I have recently co-authored an approximation with about 105 “empirical” parameters.111 Don Truhlar, eat your heart out!

Users should stick to the standard functionals (as most do, according to Fig. 1), or explain very carefully why not.
If you enjoyed the article you may also want to check out this presentation of Kieron's entitled "Density Functional Theory: A great physics success story"

Thanks to Sten Rettrup for alerting me this paper


Michael Banck said...

He recently published another essay called "DFT in a nutshell" aimed at newcomers (even including some quizzes) together with one of his Ph.D. students in Int. J. Quant. Chem.,

Jan Jensen said...

Very nice! Thank you!