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Calculation of magnetic anisotropy
Date: 2012/03/07 04:50
Name: jlrch

Hello all,

what would be the way to compute the magnetic anisotropy of a molecule in OpenMX? My initial attempt was to compute the energy by constraining the direction of the magnetic moments but I don't know if there is a way to do it without restrictions, i.e., in a completely selfconsistent way.


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Re: Calculation of magnetic anisotropy ( No.1 )
Date: 2012/03/23 08:35
Name: T. Ozaki


The magnetic anisotropy energy can be calculated using the constraint scheme
as illustrated in
Another way is to start the SCF calculations with several different magnetic
directions without the constraint, and compare the total energies.
However, I guess that getting self consistency may be difficult in some systems.



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