Pole-based approximation of the Fermi-dirac function
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Two approaches for the efficient rational approximation of the Fermi-Dirac function are discussed: one uses the contour integral representation and conformal mapping, and the other is based on a version of the multipole representation of the Fermi-Dirac function that uses only simple poles. Both representations have logarithmic computational complexity. They are of great interest for electronic structure calculations. © Editorial Office of CAM and Springer-Verlag Berlin Heidelberg 2009.
Published Version (Please cite this version)10.1007/s11401-009-0201-7
Publication InfoLin, L; Lu, Jianfeng; Weinan, E; & Ying, L (2009). Pole-based approximation of the Fermi-dirac function. Chinese Annals of Mathematics. Series B, 30(6). pp. 729-742. 10.1007/s11401-009-0201-7. Retrieved from https://hdl.handle.net/10161/14062.
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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.