Abstract
We propose a multipole representation of the Fermi-Dirac function and the Fermi operator and use this representation to develop algorithms for electronic structure analysis of metallic systems. The algorithm is quite simple and efficient. Its computational cost scales logarithmically with where is the inverse temperature and is the width of the spectrum of the discretized Hamiltonian matrix.
- Received 23 December 2008
DOI:https://doi.org/10.1103/PhysRevB.79.115133
©2009 American Physical Society