Author Topic: Is it possible to simulate changing the number of atoms via deposition?  (Read 1854 times)

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Offline shyoun

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In tutorial https://docs.quantumatk.com/tutorials/deposition/deposition.html

Deposition can be simulated in the following ways:
1. Run a new simulation for each newly introduced atom or molecule. The entire deposition simulation can then be performed in an outer loop over the deposited atoms/molecules.
2. Keep all atoms or molecules that should be deposited in a reservoir in the simulation cell. For each new deposition event, take one of these atoms out of the reservoir and place it above the substrate.

And tutorial said 'However, in QuantumATK it is not possible to save the entire simulation into a single MDTrajectory object for later visualization and analysis, due to the varying number of atoms'. I wonder if the latest version is still impossible too. If not, I wonder if there is a tutorial on it.

Offline mlee

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See the below link:
https://docs.quantumatk.com/manual/Types/SurfaceProcessSimulation/SurfaceProcessSimulation.html
https://docs.quantumatk.com/tutorials/deposition_si/deposition_si.html

Recently QuantumATK is actively developing for the surface process simulation.
The results using the MDTrajectory from the  surface process simulation can be visualized using the Movie Tool on the QATK LabFloor.

It is not able to change the number of atoms in the simulation.
« Last Edit: February 26, 2021, 11:23 by mlee »

Offline shyoun

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Thank you for your answer!