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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 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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