Phys. Rev. B 79, 115133 (2009) - Multipole representation of the Fermi operator with application to the electronic structure analysis of metallic systems

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

Lin Lin, Jianfeng Lu, Roberto Car, and Weinan E

Phys. Rev. B 79, 115133 – Published 30 March 2009

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 $β Δ ϵ$ where $β$ is the inverse temperature and $Δ ϵ$ 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

Authors & Affiliations

Lin Lin and Jianfeng Lu

Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey 08544, USA

Department of Chemistry and Princeton Center for Theoretical Science, Princeton University, Princeton, New Jersey 08544, USA

Department of Mathematics and PACM, Princeton University, Princeton, New Jersey 08544, USA

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Issue

Vol. 79, Iss. 11 — 15 March 2009

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