1
$\begingroup$

I want to implement a solution to the electronic Schroedinger equation using DFT. I know there are many, many functionals to choose from but don't know where to start. I'd like to start with a couple LDA and GGA functionals, is there a good place where I can look up some parameterization, or even the tabulated data itself to form my own parameterization?

$\endgroup$
  • 1
    $\begingroup$ Why don't you search the papers in which the functional that you want to implement is introduced? $\endgroup$ – pH13 - Yet another Philipp Feb 18 '16 at 9:11
  • $\begingroup$ For few years I am trying to find some time to put up wikipedia.org page on commonly used DFT functionals, just name, formula, citation. But I not a skilled wikipedian, so if someone provides template, I'd gladly fill few of them. $\endgroup$ – ssavec Feb 18 '16 at 11:03
  • $\begingroup$ @ssavec We could talk about it in chat $\endgroup$ – Mithoron Feb 18 '16 at 17:16
3
$\begingroup$

Unless you are doing it just for fun and curiosity how the think works, you are better with some existing library. Most prominent is the libxc, offering the lowest level interface, i.e. given density (and possibly gradient) at series of points, it returns the energy. What is left for you is the construction of the grid and optimization of density, ie. you can go for the real Hohenberg-Kohn DFT, not just Kohn-Sham. For the usage examples (of the really nice and simple interface) see http://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual

And most importantly, you can find definitions of all the functionals in the list of implemented functionals

| improve this answer | |
$\endgroup$
1
$\begingroup$

You could check out the DFT page from Truhlar who's done a lot of xc functional parametrization, and I thought there are code snippets available as well as the references. For a more formal approach to parametrization within the density functional theory formalism, look up papers by John Perdew, e.g. his key publications here: https://phys.cst.temple.edu/john-perdew.html

| improve this answer | |
$\endgroup$

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.