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Mothod for calculation Spin-Orbital coupling? Date: 2005/11/17 05:41 Name: Liger Chen   <b89202066@ntu.edu.tw> 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 basis. So... would you tell me , how to impliment this method in OPENMX ?? PS : my instructor is G Y Guo , watasino Taiwan taikaku no kakusen desu Thank you !!!

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Re: Mothod for calculation Spin-Orbital coupling? ( No.1 ) Date: 2005/11/18 14:55 Name: T.Ozaki Hi, 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, T.Ozaki

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