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orbital contributions of exchange coupling parameters
Date: 2019/06/26 15:00
Name: Bin Shao   <bshaonku@outlook.com>

Dear all,

Since the calculation of exchange coupling parameters in OpenMX is implemented based on Green's function method, I was wondering if we can get which kind of orbital couplings contribute most to the J parameter.

Best,
Bin
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Re: orbital contributions of exchange coupling parameters ( No.1 )
Date: 2019/08/21 23:15
Name: Jhon W. Gonzalez

Hi Bin,

It is certainly possible, I am also interested in knowing if decomposition by components is available.

There are several references that present such decomposition:
H. Yoon, T. J. Kim, J.-H. Sim, S. W. Jang, T. Ozaki, and M. J. Han, Phys. Rev. B 97, 125132 (2018).
Seung Woo Jang, Min Yong Jeong, Hongkee Yoon, Siheon Ryee, and Myung Joon Han, Phys. Rev. Materials 3, 031001(R) (2019).

Looks like they're going to release a version of the jx program that does that.
http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2368

Best,

Jhon W. Gonzalez
Departamento de Fisica
Universidad Tecnica Federico Santa Maria
VALPARAISO - CHILE
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Re: orbital contributions of exchange coupling parameters ( No.2 )
Date: 2019/09/04 11:29
Name: Hongkee Yoon  <hongkeeyoon@kaist.ac.kr>

Dear all,

As we mentioned earlier, we are trying to release the new Jx code soon (this year Julia 1.0 is stabilized:) ).
When some more documents are ready, we will be releasing and notice here.
Thank you for waiting.

Warm regards,
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