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How to Calculate Charge Density for HOMO and LUMO Bands in VASP
Posted: Wed Sep 04, 2024 8:04 am
by farah_shahzadi
Hello,
I am currently working on a project where I need to calculate the charge density specifically for the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) bands of a material using VASP.
Could someone please guide me on the steps required to obtain the charge density distribution for these specific orbitals?
Thank you for your assistance!
Best regards,
Farah Shehzadi
Re: How to Calculate Charge Density for HOMO and LUMO Bands in VASP
Posted: Wed Sep 04, 2024 8:45 am
by michael_wolloch
Dear Farah Shehzadi,
Please provide more information about what you are trying to do and all the input files you have for your system, according to the posting guidlines.
If you are working with a solid material and not a molecule, it would be more helpful to think in terms of bands, and not molecular orbitals for example.
Calculating an accurate density of states and/or band structure should be the first step. This would allow you to select an energy region of interest for the conduction and valance band (or HOMO and LUMO). With that information, you can utilize a postprocessing method for band-decomposed charge densities to print out partial charges in real space.
Let me know if this answers your question,
cheers, Michael