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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

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1 answer
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Which properties can be directly obtained from Electron Charge Density (obtained from CHGCAR in VASP, etc.) and no other info?

The range of properties I have access to are the following: SPG Formation Energy per Atom Total (Relaxed) Energy per Atom BandGap Elastic Tensor Magnetic Moment (OSZICAR & OUTCAR) Energy above ...
Pranoy Ray's user avatar
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18 votes
1 answer
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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
3 answers
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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 ...
Anoop A Nair's user avatar
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10 votes
1 answer
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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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6 votes
0 answers
498 views

How to calculate the surface area of a stepped surface slab in a unit cell? [closed]

I am trying to calculate the surface energies of Ni fcc (111) and (311) surfaces, therefore I need to calculate the surface areas. I use periodic slabs to model these surfaces. For a flat fcc (111) ...
Shaun Han's user avatar
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2 votes
1 answer
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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 ...
user366312's user avatar
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