Multipole representation of the Fermi operator with application to the electronic structure analysis of metallic systems
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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.
Published Version (Please cite this version)10.1103/PhysRevB.79.115133
Publication InfoCar, R; Lin, L; Lu, Jianfeng; & 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.
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Associate 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.