Questions tagged [fermi-energy]

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9
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How can I simulate the work function given by Ultraviolet Photoelectron Spectrum (UPS)?

How can I simulate the work function given by Ultraviolet Photoelectron Spectrum (UPS) of a molecule or a molecular crystal? I thought it is an easy job: Just do a geometry optimization and get the ...
6
votes
1answer
129 views

Find the value of density of states at the Fermi energy using VASP

VASP has a tag NEDOS, which helps specify the # of points on which the DoS is evaluated. Other than that, we have EMIN and EMAX, which help decide the range of ...
9
votes
1answer
94 views

Fermi energy in density functional theory

Disclaimer: Assume the questioner is a novice in DFT and condensed matter physics in general. How reliable are DFT based estimates of the fermi energy? Do different flavours of DFT affect the accuracy ...