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Mothod for calculation Spin-Orbital coupling?
Date: 2005/11/17 05:41
Name: Liger Chen   <>

Hi all

I have read this paper for S-O coupling mentioned by manual of OPENMX.
this paper , PRB 64 073106 , tell us a way , to calculate S-O directly by
KB projector .
But this method is for plane wave basis , insead of numerical atomic orbital
So... would you tell me , how to impliment this method in OPENMX ??

PS : my instructor is G Y Guo , watasino Taiwan taikaku no kakusen
Thank you !!!
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Re: Mothod for calculation Spin-Orbital coupling? ( No.1 )
Date: 2005/11/18 14:55
Name: T.Ozaki


Once j-dependent pseudopotentials are expressed by a separable
form, incorporating them into OpenMX is rather straightforward.

Only thing we have to do is to calculate an overlap matrix between
PAOs and non-local projectors and to multiply the overlap matrix
with projection energies depending on j.

The overlap matrix is quite accurately calculated in a Fourier space
spherical coordinate. To do this, PAOs and non-local projectors are
Fourier transformed in FT_PAO.c and FT_NLP.c, and the overlap matrix
is evaluated and multiplied in Set_Nonlocal.c.

Best regards,


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