Multipole representation of the Fermi operator with application to the electronic structure analysis of metallic systems
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2009-03-03
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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.
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Lin, L, J Lu, R Car and E Weinan (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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Jianfeng Lu
Jianfeng Lu is an applied mathematician interested in mathematical analysis and algorithm development for problems from computational physics, theoretical chemistry, materials science, machine learning, and other related fields.
More specifically, his current research focuses include:
High dimensional PDEs; generative models and sampling methods; control and reinforcement learning; electronic structure and many body problems; quantum molecular dynamics; multiscale modeling and analysis.
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