[CP2K-user] [CP2K:19454] Basis Set in Periodic Calculation

['Maximilian Franz-Xaver Dorfner' via cp2k]

Thank you for your quick answer, that ist definitely helpful!

I would have a follow up question to your answer:
How many periodic copies of the unit cell does CP2K take into account resp.
how does it determine this number? Or does CP2K compute the overlap matrix
in the continuum limit?

Why do I ask these detailed questions: If CP2K does not use the continuum
limit (number of unit cells to infinity), then the sum over cell copies in
the previously provided manuskript is normalized
by a product of these numbers (xyz dir). For the overlap matrix this
scaling factor is important!

Thank you again in advance for your help,
Maximilian Dorfner

Jürg Hutter <hutter at chem.uzh.ch> schrieb am Do., 2. Nov. 2023, 13:19:

> Hi
>
> Yes, you are correct. In order to calculate the overlap matrix at the
> Gamma point,
> you need to accumulate the integrals of all images.
>
> regards
> JH
>
> ________________________________________
> From: 'Maximilian Franz-Xaver Dorfner' via cp2k <cp2k at googlegroups.com>
> Sent: Thursday, November 2, 2023 9:44 AM
> To: cp2k
> Subject: [CP2K:19450] Basis Set in Periodic Calculation
>
> Hi CP2K Developers,
> I am currently working on a python3 tool to compute non-adiabatic coupling
> constants from the CP2K printed Kohn-Sham Hamiltonian and the Overlap
> Matrices (OLM). To compute this, I have to compute the basis transformation
> matrix between the atom centered basis at say a geometry 1 and another
> geometry 2. This is somewhat very similar to computing the overlap matrix.
> I started with molecules centered in the computational box. Here I can
> reproduce the OLM from CP2K up to machine precision, if a make the box
> large enough, and also the coupling constants are very similar to the ones
> from the literature computed at higher level methods. In this case the
> basis resembles just a non-periodic GTO as used in many other quantum
> chemistry packages.
> However, strategically I want to extend this to periodic systems.
> Nonetheless, here I struggle to reproduce the OLM. I wonder, how exactly
> the periodic basis function in CP2K defined? I assumed that this basis is
> in terms of a crystalline atomic orbitals (Formula 4 in arxiv manuscript
> attached). To access the OLM for the periodic system I computed essentially
> Formula 6 for k=0.
>
> Thank you in advance for your help and best regards,
>
> Maximilian Dorfner
>
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