Top Page > Browsing
Spin Matrix Elements
Date: 2022/08/24 17:46
Name: Joel

Dear All and OpenMX developers,


I would like to ask about spin matrix elements, <u_n|\tau|u_m> ?

Is there any way how to extract spin matrix elements from DFT calculation of openmx?

Thank you very much

Joel

メンテ
Page: [1]

Re: Spin Matrix Elements ( No.1 )
Date: 2022/08/25 16:48
Name: T. Ozaki

Hi,

I assume that you know how to access the matrix elements of KS hamiltonian H and overlap matrix S by
the interface for developers: http://www.openmx-square.org/openmx_man3.9/node213.html

Also, I wonder that the following discussion is helpful:
http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2647

The description around Eq. (26) in http://www.openmx-square.org/tech_notes/tech2-1_0.pdf
may also help you figure out how to access the matrix elements.

Regards,

TO
メンテ

Page: [1]

Thread Title (must) Move the thread to the top
Your Name (must)
E-Mail (must)
URL
Password (used in modification of the submitted text)
Comment (must)

   Save Cookie