From NWChem
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| 6:50:38 AM PDT - Wed, Mar 14th 2018 |
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Hello,
I have a question relating to the implementation of the spin-orbit dft in NWCHEM. When doing an sodft calculation, is the exchange-correlation contribution evaluated using the collinear or non-collinear formulation of the dft? In other words, is the xc contribution calculated with the quantization axis of the spin-density along z (as in the usual non-relativistic code), or is it calculated using the full non-collinear magnetization?
I cannot find anything in the manual to this effect. The original 2014 paper on the sodft implementation simply says "...The xc functionals used in the implementation are functionals derived for non-spin-orbit calculation...", but does not specify whether this means that the functionals are implemented in the collinear or non-collinear formalism.
Best regards,
Jacques
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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
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| 11:43:48 AM PDT - Tue, Mar 20th 2018 |
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Hi Jacques,
The xc part is calculated in a collinear way in sodft calculations. We haven't implemented the non-collinear extensions.
Best,
-Niri
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