How is the Fermi level computed in CRYSTAL?

matscidanny

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.

aerba

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.

matscidanny

Hello Prof. Erba,

Thank you for providing the reference and relevant pages. This is very useful.

Best,
Danny