How may I generate Electron Density Field information using Density Functional Theory calculations? What would my required inputs be like in VASP or Quantum ESPRESSO?
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$\begingroup$ +1. Welcome to our new community and thank you very much for contributing your question here! We hope to see much more of you in the future !!! I had to comment out much of you question because you put more than one question into a single post. The other questions would have to be asked separately. $\endgroup$– Nike DattaniMay 11, 2021 at 16:19
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$\begingroup$ Do you mean electric field or electron density distribution? As far as I'm aware of there is no such thing as an electron density field $\endgroup$– wzkchem5May 11, 2021 at 16:23
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$\begingroup$ Electron Density Distribution. Basically this distribution which yields useful data related to other physical properties. $\endgroup$– Pranoy RayMay 11, 2021 at 16:42
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1 Answer
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I am assuming you mean just the electron density (as its typically referred to in my experience). In that case, if using VASP, you just set LCHARG = .TRUE. and you can load the CHGCAR file in a program such as VESTA.
You can also view the charge density of a specific band / kpoint. This page on the VASP wiki will help you set up your desired calculation. This can be helpful to view the conductance / valence bands for example.
answered May 11, 2021 at 19:00
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$\begingroup$ Ah, Thank You for this answer!! Please could you tell me, in what other purposes can this data be used? Moreover is this data available in certain online databases? Thanks in advance :) $\endgroup$ May 11, 2021 at 19:09
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2$\begingroup$ You might look into QTAIM methods. The charge density can be used for a few purposes but that is probably way beyond the scope of your question. You might want to ask a separate question for that. You are unlikely to find charge density in a public database, the files tend to be fairly large. $\endgroup$ May 11, 2021 at 20:48