[Wien] external potential inside the muffin-tin sphere

[Rocquefelte]

I just remember that many details are contained in the chapter 5 (Nitty 
gritties).

Regards

Xavier

On 03/14/2012 07:55 PM, Yundi Quan wrote:
> Thanks for you recommendation. I did read the book. But I did not find 
> how it is implemented. I mean how to choose the cutoff, how to do the 
> integrals, etc.
>
>
> Yundi
>
> 2012/3/14 Rocquefelte <Xavier.Rocquefelte at cnrs-imn.fr 
> <mailto:Xavier.Rocquefelte at cnrs-imn.fr>>
>
>     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"
>>         Albert Szent-Gyorgi
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