Questions tagged [atomistic-simulation]

An atomistic simulation is a computer simulation method for analyzing the physical movements of atoms and molecules.

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Do we know for sure that all atomic and molecular wavefunctions decay exponentially as r goes to infinity?

Slater type orbitals (STO) are considered to be more accurate than gaussian type orbitals (GTO) for atomic and molecular QM calculations because - among other reasons - they decay with $e^{-\alpha r}$ ...
Arc's user avatar
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13 votes
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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 ...
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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-...
Anoop A Nair's user avatar
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2 votes
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What are some symptoms that could tell me that my simulation is not running properly?

Suppose, I am running a Monte Carlo simulation of protein folding using harmonic potential, function. The inner loop of Monte Carlo has 100 iterations, and the outer loop has 1000 iterations. What are ...
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