Two approaches for the efficient rational approximation of the Fermi-Dirac function are discussed: one uses the contour integral representation and conformal mapping, and the other is based on a version of the multipole representation of the Fermi-Dirac function that uses only simple poles. Both representations have logarithmic computational complexity. They are of great interest for electronic structure calculations.
All Science Journal Classification (ASJC) codes
- Applied Mathematics
- Contour integral
- Fermi-Dirac function
- Rational approximation