Questions tagged [charge-density]

Questions about charge density.

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Can the electron charge density of two material systems be similar?

Broadly given two electron charge density (ECD) fields, is it possible to distinguish between the elements present in both the systems? Since the ECD does not explicitly present any information on the ...
Pranoy Ray's user avatar
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5 votes
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Color of isosurface in charge density visualization

I am trying to visualize the charge density of a crystal through VESTA. However the intersection surface of the isosurface and the boundary turns into blue, which is certainly not included in my ...
蕭力諶's user avatar
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orca_vpot problem

I'm trying to calculate the electrostatic potential of a molecule. When I try to use the orca_vpot tool, I am facing some difficulties detailed below. The first ...
vifontenelle's user avatar
3 votes
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CDD on the surface of a slab and in other types of (finite) systems

What would be the appropriate method of calculating the difference in charges for this type of system? For composite systems it is usually something like: $$ \Delta\rho = \rho_{system}-\sum_{i=1}^{N}\...
Gabriel Elyas's user avatar
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Assistance Needed in Replicating Charge Density Difference Plot for g-C3N4/Pt System

I'm currently facing a challenge in replicating the charge density difference (CDD) plot showcased in Figure 7(b) of this paper. Specifically, I'm attempting to reproduce the CDD plot for the ...
Nidhi Tiwari's user avatar
3 votes
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Is there any relation between electride and an electron localization function (ELF)?

I would like to know if there is any correlation between the ELF values with materials in the electronic phase, versus with the electride phase?
Sak's user avatar
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