[gpaw-users] Charged setups

[Michael Walter]

Dear Toma,

Am Di., 2. Juni 2020 um 12:14 Uhr schrieb Toma Susi <toma.susi at univie.ac.at
>:

>
>
> Date: Tue, 2 Jun 2020 09:46:05 +0200
> From: Michael Walter <Michael.Walter at fmf.uni-freiburg.de>
> To: Jens J?rgen Mortensen <jjmo at dtu.dk>
> Cc: gpaw-users <gpaw-users at listserv.fysik.dtu.dk>, shubham sharma
> <shubhsharma024 at gmail.com>
> Subject: Re: [gpaw-users] Charged setups
> Message-ID:
> <CA+Xf-=6QfQd=L9erL4geaVQZuSJ7ECm6Hp0v0n17T9+hXc9nZA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Jens Jorgen,
>
> Am Di., 2. Juni 2020 um 09:31 Uhr schrieb Jens J?rgen Mortensen <
> jjmo at dtu.dk
>
> :
>
>
> On 6/2/20 9:14 AM, Michael Walter via gpaw-users wrote:
>
> Dear all,
>
> we are interested to implement charged setups.
> It is not clear to us, where to put this as there are two generators (in
> generator.py and generator2.py). The tests are not decisive in this
> respect either:
>
> gpaw/tests$ grep 'from gpaw.atom.generator' */*.py
> corehole/test_h2o.py:from gpaw.atom.generator2 import generate
> gllb/test_ne.py:from gpaw.atom.generator import Generator
> gllb/test_ne_disc.py:from gpaw.atom.generator import Generator
> setups/lithium.py:from gpaw.atom.generator2 import generate
> zlow/test_lb94.py:from gpaw.atom.generator import Generator
>
> Could someone clarify, please?
>
>
> Add it to generator2.py.
>
> I guess you have seen that one can already create setups with charged
> core-holes with generator2.
>
>
> thanks for the fast answer.
> Yes, that is correct. We'll check, whether we can use the core-hole
> approach for this (we need to change valence occupation).
>
>
> Out of curiosity, what are these charged setups for?
>
>
> they are needed to get iterative Hirshfeld partioning and charges. See e.g.
> dx.doi.org/10.1021/ct400694h | J. Chem. Theory Comput. 2013, 9, 4293?4299
>
> Best,
> Michael
>
>
> That seems interesting, but how would charged setups work exactly for
> valence occupations in the PAW formalism? Would you essentially fix more of
> the orbitals, not just the core..?
>

I do not see a problem connected to PAW here. You just solve the atomic
problem with a charge. Anions need special treatment for stabilization,
though.


>
> Wouldn't CDFT also work?
>

Note, that the setups are meant for partitioning and not really for
calculation. Whether it makes sense to use a charged setup in a real
calculation, I do not know.

Best,
Michael


>
> –––––––––––––––––
> Ass.-Prof. Dr. Toma Susi
> Principal investigator
> ERC Starting Grant ATMEN
> University of Vienna, Austria
> Vice-Chair, Young Academy of Europe
> http://mostlyphysics.net
>


-- 
------------------------------------------
PD Dr Michael Walter
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