Support for superheavy elements, up to Z=120 ?

[miroi]

Hello,

would you please consider making dftd4 available also for superheavy elements, up to Z=120 ?

[siamak-attarian]

Hi,

I'm also wondering if you have any plans regarding adding parameters for the elements higher than 86.

[miroi]

Well, in our works (like this https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.2c02103) we were using revPBE-D3(BJ) for superheavies, but dispersion parameters (in BAND) are copied from the previous homologues. This is not the proper way for treating the dispersion corrections.

[awvwgk]

There is support for D3 with superheavies from 112 to 118 available already. See http://dx.doi.org/10.1039/c9cp02455g.

[siamak-attarian]

I'm specifically looking for Uranium (92) . Does this version include D4 for Uranium?

[marvinfriede]

I'm specifically looking for Uranium (92) . Does this version include D4 for Uranium?

Unfortunately not.

(The program will now also throw an error if unsupported elements are found in the given structure. However, this check was just introduced recently, i.e., it is not in any official release yet.)

[maburs]

As Marvin said, most of them are unavailable in D3, and almost none in D4. Nevertheless, we're currently working on extending D3 and D4 for the elements Fr, Ra, and the entire actinoid series up to Lr (Z=103). If you have any further input for us on what may be specifically interesting in this respect please contact me. We may include some of your ideas in the development process.
Which elements up to Z=120 are of special interest to you?

[miroi]

Hello Marcus ( @maburs ), we are doing relativistic electronic structure calculations of SHEs up to Z=120, like Fl, Mc, Ts, Og, UUe, Ubn. For these SHEs there are missing dispersion corrections throughout DFT codes. In the BAND code (www.scm.com) for example, they simply copied coefficients from ligher homologues for SHEs, what is not rigorous way.

[maburs]

Hi, thank you for your feedback. As @awvwgk already wrote some of these elements can be treated with D3 already. Nevertheless, we will discuss if we can extend D4 to all these elements.