期刊
PHYSICAL REVIEW B
卷 79, 期 11, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.115133
关键词
band structure; Dirac equation; metals
资金
- DOE [DE-FG02-03ER25587, DE-FG02-05ER46201]
- ONR [N00014-01-1-0674]
- NSF-MRSEC [DMR-02B706]
- Division Of Mathematical Sciences
- Direct For Mathematical & Physical Scien [0914336] Funding Source: National Science Foundation
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 beta Delta epsilon where beta is the inverse temperature and Delta epsilon is the width of the spectrum of the discretized Hamiltonian matrix.
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