Timeline for What are some recent developments in density functional theory?
Current License: CC BY-SA 4.0
7 events
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| Jun 11, 2020 at 7:47 | comment | added | Susi Lehtola | sure but AFAIK Truhlar's 2004 paper was the first to propose mixing in MP2 correlation, even though they appear to have used HF orbitals for that contribution. (Using KS orbitals for both parts should be cheaper, not more expensive!) | |
| Jun 11, 2020 at 1:03 | comment | added | Nike Dattani - No Free Time | @SusiLehtola I looked at Eqs 1 and 2 of that paper, and perhaps the $F^{\textrm{cor}}$ term resembles the last term of my Eq 1, but not quite. Grimme is using the KS orbitals to do essentially do MP2, which makes the calculation a lot more expensive, but can bring the total error down by quite a lot. The figure in my answer includes 5 double hybrids, but none of them are the 2004 one you're mentioning. I wonder why that is? It seemed this paper tried to be extremely comprehensive in including every relevant functional possible. | |
| Jun 10, 2020 at 12:30 | comment | added | Susi Lehtola | I think double hybrids were originally proposed by Truhlar and coworkers in Zhao, Y., Lynch, B., Truhlar, D. J. Phys. Chem. A 2004, 108, 4786.. | |
| Jun 9, 2020 at 15:12 | history | bounty ended | Eugene Chybisov | ||
| Jun 1, 2020 at 7:07 | history | bounty ended | Thomas | ||
| May 30, 2020 at 15:12 | history | edited | Nike Dattani - No Free Time | CC BY-SA 4.0 |
added 11 characters in body
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| May 30, 2020 at 6:17 | history | answered | Nike Dattani - No Free Time | CC BY-SA 4.0 |