Multipole representation of the Fermi operator with application to the electronic structure analysis of metallic systems
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. © 2009 The American Physical
Society.
Type
Journal articlePermalink
https://hdl.handle.net/10161/14063Published Version (Please cite this version)
10.1103/PhysRevB.79.115133Publication Info
Lin, L; Lu, J; Car, R; & Weinan, E (2009). Multipole representation of the Fermi operator with application to the electronic
structure analysis of metallic systems. Physical Review B - Condensed Matter and Materials Physics, 79(11). 10.1103/PhysRevB.79.115133. Retrieved from https://hdl.handle.net/10161/14063.This is constructed from limited available data and may be imprecise. To cite this
article, please review & use the official citation provided by the journal.
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Show full item recordScholars@Duke
Jianfeng Lu
Professor of Mathematics
Jianfeng Lu is an applied mathematician interested in mathematical analysis and algorithm
development for problems from computational physics, theoretical chemistry, materials
science and other related fields.More specifically, his current research focuses include:Electronic
structure and many body problems; quantum molecular dynamics; multiscale modeling
and analysis; rare events and sampling techniques.

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