Questions tagged [atomistic-simulation]

An atomistic simulation is a computer simulation method for analyzing the physical movements of atoms and molecules. https://en.wikipedia.org/wiki/Molecular_dynamics

Filter by
Sorted by
Tagged with
18 votes
1 answer
1k views

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
  • 603
13 votes
3 answers
372 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 ...
Anoop A Nair's user avatar
  • 4,468
10 votes
1 answer
364 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-...
Anoop A Nair's user avatar
  • 4,468
2 votes
1 answer
172 views

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 ...
user366312's user avatar
  • 2,422