[Wien] external potential inside the muffin-tin sphere

[Yundi Quan]

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>

> **
> 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>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>:
>>  > The external potential means external to the muffin tin sphere.
>> >
>> > ________________________________
>> > Date: Sat, 10 Mar 2012 15:39:22 -0800
>> > From: quanyundi at gmail.com
>> > To: 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 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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