Multipole representation of the Fermi operator with application to the electronic structure analysis of metallic systems

Lin Lin, Jianfeng Lu, Roberto Car, Weinan E

Research output: Contribution to journalArticle

22 Scopus citations

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 βΔ where β is the inverse temperature and Δ is the width of the spectrum of the discretized Hamiltonian matrix.

Original languageEnglish (US)
Article number115133
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume79
Issue number11
DOIs
StatePublished - Mar 3 2009

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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