[gpaw-users] gpaw-users Digest, Vol 175, Issue 6

[DAMEGARIN SAMBIANI]

Re: Poisson GPAW
Dear professor  Mikael,

Thank you for your explanation. I am trying to implement this approach, but
I am encountering difficulties. Could you provide me with a concrete
example of code to help me better understand? And yes, I do want to
consider the Coulomb interaction between two line charge elements.

Thank you in advance for your help.

Best regards,

PhD student

Le ven. 9 août 2024 à 14:07, Mikael Kuisma <kuisma at dtu.dk> a écrit :

> Hi!
>
> >How can one physically explain adding a third direction that will be
> constant?
>
> The constant direction will have a zero second derivative, thus the 3D
> Laplacian operator will be effectively 2D. Physically, 2D poisson is
> equivalent to solving 3D poisson with line charges defined by the
> 2D-density (is this what you actually want, Coulomb interaction of two line
> charge elements?).
>
> You can choose the Poisson solver depending on your required boundary
> conditions, but the constant direction should be periodic.
>
> BR,
> Mikael
>
> ------------------------------
> *From:* DAMEGARIN SAMBIANI <sambianidamegarin at gmail.com>
> *Sent:* Friday, August 9, 2024 3:53 PM
> *To:* Mikael Kuisma <kuisma at dtu.dk>
> *Cc:* gpaw-users at listserv.fysik.dtu.dk <gpaw-users at listserv.fysik.dtu.dk>
> *Subject:* Re: [gpaw-users] gpaw-users Digest, Vol 175, Issue 6
>
> Dear professor Mikael,
>
> Thank you for your response. This means that I need to construct my
> density in a 3D space. How can one physically explain adding a third
> direction that will be constant? My density is constructed as follows:
> ρ=ψ⋅ψ†. The values of ψ are obtained from the shifted matrix:
> [E⋅S−H−self]⋅ψ=eigenvalue⋅eigenvector, from the self matrix. Additionally,
> could you recommend a Poisson code that I could use.
>
> SAMBIANI
> PhD student
>
> Le ven. 9 août 2024 à 11:45, Mikael Kuisma <kuisma at dtu.dk> a écrit :
>
> Hi!
>
> So effectively, you want to solve a 2D Poisson using a logarithmic kernel
> ln |r-r'|, instead of the typical 1/|r-r'| kernel?
>
> There is no direct 2D poisson solver with that kernel in GPAW.  What you
> could do, is to define a 3D density which is constant in z-direction,
> AFAIK, up to possible prefactors, that should give the desired result on
> xy-plane if one knows what one is doing.
>
> BR,
> Mikael
>
> ------------------------------
> *From:* gpaw-users <gpaw-users-bounces at listserv.fysik.dtu.dk> on behalf
> of DAMEGARIN SAMBIANI via gpaw-users <gpaw-users at listserv.fysik.dtu.dk>
> *Sent:* Friday, August 9, 2024 12:54 PM
> *To:* gpaw-users at listserv.fysik.dtu.dk <gpaw-users at listserv.fysik.dtu.dk>
> *Subject:* Re: [gpaw-users] gpaw-users Digest, Vol 175, Issue 6
>
>
> Dear GPAW users,
>
> I have a concern regarding the use of GPAW's Poisson solver. I am
> constructing my densities from wave functions that are in 2D, and I would
> like to use this 2D density to solve the Poisson equation. However, the
> Poisson solver code is designed in such a way that it cannot handle 2D
> densities. I would like to know how to resolve this issue. Please help me.
>
> SAMBIANI
>
> PhD student
>
> Le ven. 9 août 2024 à 10:27, <gpaw-users-request at listserv.fysik.dtu.dk> a
> écrit :
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> Today's Topics:
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>    1. Re: PAW for Ce (Jens J?rgen Mortensen)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 8 Aug 2024 16:19:03 +0200
> From: Jens J?rgen Mortensen <jjmo at dtu.dk>
> To: Desalegn Nigatu <desalegnnigatu at gmail.com>,
>         gpaw-users at listserv.fysik.dtu.dk
> Cc: Thomas Bligaard <tbli at dtu.dk>
> Subject: Re: [gpaw-users] PAW for Ce
> Message-ID: <49258d40-ad70-4ff5-92c1-da9031a4df17 at dtu.dk>
> Content-Type: text/plain; charset=UTF-8; format=flowed
>
> On 8/4/24 20:47, Desalegn Nigatu via gpaw-users wrote:
> > Dear all
> >
> > Where can i find PAW for Ce?
>
> You can create a PAW-potential for Ce with this command:
>
>    $ gpaw dataset Ce -fPBE -s -r 2.5,2.4,2.4,2.2 -w
>
> Jens J?rgen
>
> > with regards
> > _______________________________________________
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>
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> ------------------------------
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> End of gpaw-users Digest, Vol 175, Issue 6
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