Pole-Based approximation of the Fermi-Dirac function
- 252 Downloads
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.
KeywordsContour integral Fermi-Dirac function Rational approximation
2000 MR Subject Classification41A20 65F30
- Ceriotti, M., Kühne, T. D. and Parrinello, M., A hybrid approach to Fermi operator expansion, 2008, preprint. arXiv:0809.2232v1Google Scholar
- Lin, L., Lu, J., Ying, L., et al, Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems, Comm. Math. Sci., 2009, submitted.Google Scholar