Talk:Density functional theory

message: Which part of Kohn-Sham equations is the "Kohn-Sham functional"? --HappyCamper 14:14, 4 October 2006 (UTC)
replies: text: E[ρ] WilliamDParker 15:15, 4 October 2006 (UTC)
replies: text: Thanks. --HappyCamper 20:27, 4 October 2006 (UTC)
thread_title:  Kohn-Sham functional 

message: I think it might be helpful to separate the list of software that supports DFT into programs available for free (including GPL'd software and proprietary software released gratis) and programs for which a paid site license is required. Does this make sense? --WilliamJenkins09 (talk) 14:02, 4 January 2008 (UTC)
replies: text: It might be better to make it into a table, with columns for license (free etc as you suggest), methods (basis set KS or pure DFT, only DFT or DFT + HF etc) and perhaps other things. This would make it rather large and it might then have to become a separate article like Quantum chemistry computer programs. --Bduke (talk) 00:40, 5 January 2008 (UTC)
replies: text: The section is only somewhat helpful, in that it only informs of the existence of all these programs. A separate article with a big table would allow more useful information to be included, as you have both noted. Also, it's becoming a bit of an eye saw, which is only going to grow with time. THEN WHO WAS PHONE? (talk) 19:43, 2 November 2008 (UTC)
thread_title:  Software 

message: I'm in the process of deleting some text with mathematical details about how to calculate electron chemical potential within DFT. It is this section here. It is too specialized to keep within the general chemical potential article. If someone knows a good home for it, either this article or somewhere else, please feel free to put it there. Thanks! --Steve (talk) 14:13, 27 April 2012 (UTC)
thread_title:  Text on calculating electron chemical potential within density functional theory 

message: When the article is describing LDA, it says "the functional depends only on the density at the coordinate where the functional is evaluated".  However, the functional isn't evaluated at a particular coordinate in space, r.  The functional is an integral over all points in space.  The "coordinate" of the functional is the density function, not a location, r.Mpalenik (talk) 02:11, 14 March 2013 (UTC)
thread_title:  the coordinate where the functional is evaluated 

message: This article is structurally weird, tacking on the whole classical DFT topic after what feels like the end of a complete article on quantum QFT.  Plus, wading through all this quantum stuff is frustrating when searching for information on classical DFT.  German wikipedia has two separate articles and I found it more readable.  However, an ambitious undertaking and I'm personally struggling to understand either. CyreJ (talk) 10:41, 13 January 2022 (UTC)
replies: text: I agree. I would prefer a separate article, too. From Mermin's proof analogous to Hohenberg-Kohn classical DFT has gone its own way. Then there is not even a mentioning of mean field approximations or Fundamental Measure Theory (a successful family of hard sphere fluid functionals) in the classical DFT text, which are discussed in review papers on classical DFT. FNGdM (talk) 18:57, 28 August 2023 (UTC)
thread_title:  Split classical Density Functional Theory? 

message: The dimensions in the equation \frac{\delta^s\Omega}{\delta \mu(\boldsymbol{r}_1)\dots\delta \mu(\boldsymbol{r}_s)}=(-1)^sn_s(\boldsymbol{r}_1,\dots,\boldsymbol{r}_s) do not add up.
Also, a clarification, that \mu(\boldsymbol{r}) is not the chemical potential in the sense of being the intensive variable \mu_{\mathrm{thermodynamics}} to particle number, but that \mu(\boldsymbol{r})=\mu_{\mathrm{thermodynamics}}-v(\boldsymbol{r}), where v(\boldsymbol{r}) is the external potential, would in my opinion be an improvement.
FNGdM (talk) 17:05, 31 August 2023 (UTC)
thread_title:  Potential mistake in classical DFT section