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Unit in the exchange coupling calculation
Date: 2018/07/06 20:23
Name: Pui-Wai Ma   <leo.ma@ukaea.uk>

Dear Prof. Ozaki,

I have a question about the unit in the exchange coupling parameter J_ij.

If the Heisenberg Hamiltonian is written as H = -sum_ij J_ij S_i . S_j, where the atomic spin S_i is unitless, J_ij should be in unit of eV or Hartree. However, the unit in OpenMX is cm^{-1}. May I know how should it be interpreted?

Thank you very much for your help.

Best regards,
Leo


Dr. Pui-Wai (Leo) Ma
Senior Scientist
Culham Centre for Fusion Energy (CCFE)
Abingdon, Oxfordshire OX14 3DB, UK
Tel. +44 (0)1235 465194
Fax. +44 (0)1235 466435
email: leo.ma@ukaea.uk
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Re: Unit in the exchange coupling calculation ( No.1 )
Date: 2018/07/11 05:28
Name: Pui-Wai Ma  <leo.ma@ukaea.uk>

Dear Prof. Ozaki,

I just found the answer in an older post.

http://www.openmx-square.org/forum/patio.cgi?mode=view&no=820

Best regards,
Leo Ma
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