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8 votes

Does anyone know any software for MD simulation which include the effect of magnetic field?

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 ...
gogo's user avatar
  • 1,247
7 votes

Predicting magnetic moment of a metal complex computationally

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/...
Susi Lehtola's user avatar
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7 votes

External magnetic field in VASP?

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 ...
Jack's user avatar
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5 votes

Does anyone know any software for MD simulation which include the effect of magnetic field?

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 ...
Andrey Sobolev's user avatar
5 votes

Does anyone know any software for MD simulation which include the effect of magnetic field?

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.
Camps's user avatar
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5 votes

External magnetic field in VASP?

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 ...
ProfM's user avatar
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4 votes

External magnetic field in VASP?

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 ...
Tristan Maxson's user avatar
4 votes
Accepted

What are the more efficient, or easier, methods of handling electromagnetic interactions?

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 ...
Surprised Seagull's user avatar
3 votes

Predicting magnetic moment of a metal complex computationally

While this is an old question, let me chip in: These cyanides are essentially a potassium salt of the metal cyanide complex, so you can focus on the $\ce{[Mn(III)(CN)_6]^{3-}}$ complex. As for ...
Greg's user avatar
  • 1,807
3 votes

What is the difference between BDFT and CDFT (magnetic-field DFT and current DFT)?

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 ...
Meilani Wibowo's user avatar
3 votes

Valleys and time reversal symmetry (Zeeman effect)

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 ...
Jack's user avatar
  • 15.2k
2 votes

How is it possible for amorphous metal to have good magnetic properties with randomly arranged atoms?

Answer by Ján Lalinský that was accepted by OP on Physics.SE: "Amorphous means positions of atoms are random. But this still allows for aligned magnetic moments. Then for magnetization it does ...
2 votes

Any software that can model eddy currents?

I found couple of tools online. Here I collate the ones I think are relevant: MEMEP3Dtool: Three-dimensional (3D) electro-magnetic modeling tool for superconductors and normal conductors using the ...
Vandan Revanur's user avatar
1 vote
Accepted

External magnetic field in magnetic shielding calculations

When calculating nuclear magnetic shieldings or gauge-including magnetically induced currents, one only needs to determine the response of the system to an external magnetic field, and the derivatives ...
Susi Lehtola's user avatar
  • 19.7k
1 vote

What are Crystal Electric Field Parameters?

This answer is based on fuzzy knowledge, if something seems obviously wrong, it probably is. Comments are welcome, and a better answer will be accepted. Addressing the issue of units first, please see ...
Connor's user avatar
  • 929

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