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 beryll
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 nucleu
Dear Prof. Marks,
I am writing in reply to your suggestion dated April 19, 2010 on the above
subject. The RMT(Be) was always larger than RMT(O). I used RMT(Be)=1.45 BU and
RMT(O)=1.23 BU. Later on, I used up to RMT(Be)=1.58 BU and RMT(O)= 1.1 BU. As
RMT(Be) is increased from 1.45 to 1.58 for BeO
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 results,
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 c
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
shortco
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 pot
> regarding the reduction of 1s electron density at Be nucleus
> due to the compression.
I think that such a behavior is not against the nature. When Be is compressed,
inner levels of neighboring atoms start to overlap in a more extent, the
interaction changes profile of 1s radial function - s
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 compressed
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 ther
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, th
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