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Minimax rational approximation of the Fermi-Dirac distribution

Moussa, Jonathan E.

Accurate rational approximations of the Fermi-Dirac distribution are a useful component in many numerical algorithms for electronic structure calculations. The best known approximations use O(log(βΔ)log(-1)) poles to achieve an error tolerance at temperature β-1 over an energy interval Δ. We apply minimax approximation to reduce the number of poles by a factor of four and replace Δ with Δocc, the occupied energy interval. This is particularly beneficial when Δ ≫ Δocc, such as in electronic structure calculations that use a large basis set.