[Wien] external potential inside the muffin-tin sphere

[Rocquefelte]

The book of David Singh explains many of these details in a very nice 
manner.

"Planewaves, Pseudopotentials, and the LAPW Method"

Best Regards

Xavier


On 03/14/2012 07:33 PM, Yundi Quan wrote:
> Hi, Thanks for you reply.
> By external potential, I mean the sum of the Coulomb potential of both 
> nucleus and the electrons. Such a Coulomb potential is constructed by 
> solving Poisson equation. Is there any technique reports explaining 
> how this is done? (How the potential is constructed and how the 
> Poisson equation is solved?) If not, I will have to look at the code 
> itself and figure it out.
>
>
>
>
> Yundi
>
> On Tue, Mar 13, 2012 at 6:20 AM, Laurence Marks 
> <L-marks at northwestern.edu <mailto:L-marks at northwestern.edu>> wrote:
>
>     When you ask (in the original question) "How is the external potential
>     chosen inside the Muffin-Tin sphere" what exactly do you mean?
>
>     Probably the answer is that it is the sum of the Coulomb potential
>     from the nucleus, the Coulomb potential from the electrons (both
>     inside and outside the muffin tin) as well as the
>     exchange-correllation potential for your choice of functional -- this
>     is what is used to solve the KS equations. The notes by S.Cottenier in
>     the textbook section http://www.wien2k.at/reg_user/textbooks/ may be
>     useful. Additional terms are included for LDA+U, exact-exchange and
>     spin-orbit coupling.
>
>     If you meant by "external potential" some other type of potential
>     (e.g. a ramp) applied to the system as a whole, please see the
>     user-guide for details of what can be applied.
>
>     2012/3/12 Nazma Ikram <nazmaikram at hotmail.com
>     <mailto:nazmaikram at hotmail.com>>:
>     > The external potential means external to the muffin tin sphere.
>     >
>     > ________________________________
>     > Date: Sat, 10 Mar 2012 15:39:22 -0800
>     > From: quanyundi at gmail.com <mailto:quanyundi at gmail.com>
>     > To: wien at zeus.theochem.tuwien.ac.at
>     <mailto:wien at zeus.theochem.tuwien.ac.at>
>     > Subject: [Wien] external potential inside the muffin-tin sphere
>     >
>     > Dear Sir/Madam,
>     > How is the external potential chosen inside the Muffin-Tin
>     sphere. Is it
>     > just the Coulomb potential due to the ion?
>     >
>     >
>     >
>     >
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>
>
>     --
>     Professor Laurence Marks
>     Department of Materials Science and Engineering
>     Northwestern University
>     www.numis.northwestern.edu <http://www.numis.northwestern.edu>
>     1-847-491-3996 <tel:1-847-491-3996>
>     "Research is to see what everybody else has seen, and to think what
>     nobody else has thought"
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