How is the Fermi level computed in CRYSTAL?
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I wanted to understand better how the Fermi level is determined in CRYSTAL. Looking through the manual, I found that there is mention about this in Section 18.7: "The technique adopted to compute EF and the P matrix in the SCF step is described in reference [100]."
Ref. [100] is the following: V. R. Saunders et al. Electronic structure theory: from molecules to crystals. private communication, 1999.
The only thing I could find about ref. [100] was this google scholar entry which does not have a link to the article. I was wondering if there is any information about this somewhere else, or if you know where we could have access to the original paper.
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Hi,
Section 6 of Chapter 2 of this book addresses these aspects into some detail:
Pisani, C.; Dovesi, R.; Roetti, C. Hartree-Fock Ab Initio Treatment of Crystalline solids; Lecture Notes in Chemistry Series; Springer Verlag: Berlin, 1988; Vol. 48.
I have extracted the relevant pages here.
Alessandro Erba
Professor of Physical Chemistry
Department of Chemistry, University of Torino
[email protected] -
Hello Prof. Erba,
Thank you for providing the reference and relevant pages. This is very useful.
Best,
Danny
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