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Electronic Occupations and Smearing

An artificial thermal broadening of the Fermi surface of metallic materials is typically necessary in order to obtain smoother electron occupation distributions than the original step function, thus making the convergence of properties that need to be integrated across the Fermi surface more effective.

Implementation Techniques

The different implementations of the smearing, as well as other methods for treating electronic occupancies which might be more suitable for semiconductors and insulators or for certain specific property calculations (such as the tetrahedron method being especially suited for Density of States computations), are reviewed starting from page 175 of Ref. [2] linked in this page.