Looking for a very basic and elaborate explanation of DFT. If someone could help providing me with any relevant links or their own answers.
Besides the relevant books, such as "Essentials of Computational Chemistry: Theories and Models" which provides a really clear explanation of DFT, I would suggest you to read three papers:
- P. Hohenberg and W. Kohn Phys. Rev. 136, B864 – Published 9 November 1964
- W. Kohn and L. J. Sham Phys. Rev. 140, A1133 – Published 15 November 1965
- Axel D. Becke The Journal of Chemical Physics 140, 18A301 (2014); doi: 10.1063/1.4869598
The first two are the original papers in which the Hohenberg Kohn theorems and the Kohn Sham SCF methodology are introduced. There is nothing better than look directly what they meant with their own work.
The third paper is a "Perspective" paper in which the last 50 years of DFT theory and advances are commented.
Best Regards
Besides the relevant books, such as "Essentials of Computational Chemistry: Theories and Models" which provides a really clear explanation of DFT, I would suggest you to read three papers:
- P. Hohenberg and W. Kohn Phys. Rev. 136, B864 – Published 9 November 1964
- W. Kohn and L. J. Sham Phys. Rev. 140, A1133 – Published 15 November 1965
- Axel D. Becke The Journal of Chemical Physics 140, 18A301 (2014); doi: 10.1063/1.4869598
The first two are the original papers in which the Hohenberg Kohn theorems and the Kohn Sham SCF methodology are introduced. There is nothing better than look directly what they meant with their own work.
The third paper is a "Perspective" paper in which the last 50 years of DFT theory and advances are commented.
Best Regards
Its a really good point, by Roberto, it is always better to look directly what the original authors explained in their work.
But to make a good foundation about DFT, I would suggest the followings
- ABC of DFT,
a free ebook, and contains almost all one may need to know about DFT.
http://dft.uci.edu/doc/g1.pdf
- Basic Density Functional Theory — an Overview
this one is nice, for a quick review,
http://users.jyu.fi/~hahakkin/opetus/FYSM540-2008/UlfOverview.pdf
Best regards,
here is a 'Primer', actually not so elementary... then two books on correlated systems with two good articles by Blochl and Jones on DFT.
By the way, it is a nice idea to honor the memory of Walter Kohn, who passed way two days ago, by reading some of his original stuff. It is instructive to look at his list of PRB's, for example, in the '50s. You wouldn't believe what the guy has done. I agree with Roberto that especially the Kohn-Sham paper is a beauty. Another Kohn paper that I recommend is that on effective mass theory foundation: http://journals.aps.org/pr/pdf/10.1103/PhysRev.105.509
A Chemist's Guide to Density Functional Theory, 2nd Edition
Wolfram Koch, Max C. Holthausen
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