[Wien] Electron density at the nucleus (electron capture nuclear decay rate work)

Dear Prof. Blaha, Thank you very much for the detailed explanation regarding the treatment of the core 1s state of Be. I can now understand much better how?the calculation for the core state?is being done. If there is any paper or document describing the treatment of the core state in detail,

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate work)

I have been reading all the messages about the electron density at the Be nucleus under compression and would like to say a few things. My background is in experimental nuclear physics and I am very interested to undertsand quantitatively the results of electron capture experiments in

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate work)

The construction of atomic spheres with a certain RMT is only a mathematical trick to obtain nicely represented wave functions and potentials in a convenient way. Of course there is a weak dependency of results on RMT, because series expansions converge better or worse with different RMTs, but

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate work)

I'd have to recheck how the Fe-Isomershift core contributions change under pressure, but the longer I think about the problem, the more I understand that the Be-1s density gets more delocalized under compression. If the neighbors are far away, the Be 1s orbital sees for long time a kind of Z/r

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate work)

There is no physics involved in constraining the 1s wavefuction to zero at an arbitrary radius RMT. It is anyway constrained to be zero at r=infinity and only this is meaningful. It seems pretty clear that the results are as they are, whether you like it or not. If you want to cheat the

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate work)

A few comments, and perhaps a clarification on what Peter said. Remember that while Wien2k is more accurate than most other DFT codes, it still has approximations with the form of the exchange-correllation potential and in how the core wavefunctions are calculated. Hacking by applying unphysical

[Wien] Electron density at the nucleus (Electron capture nuclear decay rate work)

let me comment. I do not recommend to use the Lundin-Eriksson functional. While the contact hyperfine field for 3d atoms is improved, we realized that it violates important sum rule for the exchange-correlation hole, which is imposed by the density functional theory. This brings several

[Wien] electron density at the nucleus (Electron capture nuclear decay rate work)

Hi, I must admit that I don't know the physics of electron capture measurements, but a few thoughts: a) Electron density at the nucleus ??? What kind of nucleus ?? A point nucleus (r=0) or a nucleus of finite size ?? Do you need the density at r=0 or an average over the volume of the nucleus

[Wien] electron density at the nucleus (Electron capture nuclear decay rate work)

Dear Stefaan, Thank you for your detailed message suggesting to check several things. I have now done those calculations and let me discuss the results and my thoughts. ? Regarding the question whether the 1s electron density at the nucleus should increase because of the compression of the