Questions tagged [atomistic-simulation]

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5
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1answer
57 views

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

Since metals, metalloids, non-metals, and composites, have differing characteristics, plug-and-play methods, so to speak, would be useful. Also, as it’s well known that a moving electrical field ...
5
votes
1answer
49 views

elastic constants transformation/basis change P21/a -> P21/n

I just calculated the stiffness tensor for a given material (a monoclinic molecular crystal) using molecular simulation. When trying to compare my results to published experimental results I found ...
13
votes
3answers
191 views

Are there any codes to study magnetic materials?

I have used a few codes for studying magnetic materials (specifically core-shell nanoparticles with an AFM shell and an FM core). These are: Vampire: For the calculation of curie temperature via ...
9
votes
1answer
128 views

How to calculate the exchange matrix of a bilayer magentic system?

I have been using the Vampire atomistic simulation software for a while and it has a useful simulation for predicting the curie temperature. But in order to do that I need the exchange matrix of Co-...