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7

VASP can't deal with the external magnetic field, but VASP can deal with the spin-polarized and noncolinear magnetism. You should read carefully the cited paper. As far as I have known, MnBi2Te4 is AFM semiconductor. You can do the spin-polarized calculation and noncolinear calculation for it with VASP.


7

There is certainly Lammps, which has a fix efield that allows you to apply electric field in your chosen cartesian direction. But I am not sure if it works for your purposes. You can play around with it to see. https://lammps.sandia.gov/doc/fix_efield.html


6

The main question here is whether the question makes sense for ${\rm K}_3[{\rm Mn(CN)}_6]$ as a molecular complex. Looks like the material has a solid state structure https://materials.springer.com/isp/crystallographic/docs/sd_1100190 which you could with solid state methods. As a complex it's not obvious where the potassiums would go, so you would probably ...


5

I think that the standard VASP distribution cannot deal with external magnetic fields, but there are a number of papers in which VASP has been modified to enable calculations with an external magnetic field. This paper by Bousquet, Spaldin, and Delaney explains how to incorporate a Zeeman field in the Hohenberg-Kohn energy functional (Eqs. 1 and 2 in the ...


4

I think that there isn't one. As the cause of the magnetic properties are the electrons, and no MD codes consider the electrons, they are unable to simulate magnetism.


4

To address the paper, I don't believe they actually do any calculations in magnetic fields, they simply state what they expect would occur due to other calculations previously done by others. Since VASP is a pretty closed off code, I would be surprised if anyone has implemented magnetic fields into VASP directly. My understanding is that DFT tends breakdown ...


4

You could simplify long range interaction by reducing precision with range. Useful algorithm for it is: https://en.wikipedia.org/wiki/Barnes%E2%80%93Hut_simulation It is usually used for gravity, but it can be applied for other forces too. With it you can do something better than just to ignore long range interaction, as is usually done, especially important ...


3

First of all, H-phase TMDC monolayers like $\ce{WSe_2}$ are non-magnetic semiconducting materials, which means the time-reversal symmetry (TRS) is preserved. Therefore, you can say the energy states at $K$ and $-K$ are connected by TRS, seeing this post. For H-phase TMDC monolayers, the inversion symmetry (IS) is broken. In addition, the spin-orbit coupling ...


3

Magnetic-Field-Density-Functional-Theory (BDFT) is an alternative to CDFT in which the notion of universality of the DFT functional is relaxed (Grayce and Harris, 1994). It can be thought of as regarding the external magnetic field $\textbf{B}$ or equivalently the vector potential $\textbf{A}$ as fixed. In practice, it means approximations must be developed ...


3

Actually that depends on what you're trying to achieve with the simulation. Generally speaking the magnetic field is not much different from the electric field, therefore the effect can be incorporated with small changes to fix efield in LAMMPS to account for different constants. In fact, this was what we did in a paper some time ago. However, the effect of ...


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