[Wien] Formula full-potential

[delamora]

Tuan,

        What that equation means is that you have a full basis for your potentials, functions, etc.

        The plane waves outside muffin tin sphere is ok in a region where the potential does not vary too much, but it is hopeless near the atomic nuclei where the potential varies as 1/r, near a nucleus the atomic like functions work well with this kind of potential, so the problem is to match both functions both in value and in slope at the muffin tin sphere.

        It is like the step function where you have two plane waves with different frequency and you have to match them at the step.


        Saludos


                    Pablo


________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Tuan Vu <kesitinhkhongduyen at gmail.com>
Enviado: martes, 29 de diciembre de 2015 09:22 p. m.
Para: Wien at zeus.theochem.tuwien.ac.at
Asunto: [Wien] Formula full-potential

Dear Pro. F. Tran


Reason do i need details of the potential:

Time is coming for me to protect my PhD dissertation as part of the University-supported project.
One of the key question that I will answer before the dissertation council is that how formula 2.10 in the userguide's.pdf is formed.
The council includes professors from many universities and academies in Russia, so I can't avoid that questions because the reliability
of the calculation package depends on the full-potential, and so does my work. With all of my respect, I hope that you can help me
with this question about the full-potential.

Rest regards
PhD. Student Tuan Vu
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