Fast algorithm for periodic density fitting for Bloch waves

DOI10.4310/AMSA.2016.V1.N2.A3MaRDI QIDQ679624zbMATH OpenOpenAlexFDO

Authors Lexing Ying, Jianfeng Lu

Publication date 19 January 2018

Published in Annals of Mathematical Sciences and Applications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1512.00432

zbMATH Keywords

numerical examplesalgorithmBloch wavesHamiltonian operatorsdensity fittingcolumn selectionfirst Brillouin zonerandom Fourier projection

Mathematics Subject Classification ID

Numerical methods for trigonometric approximation and interpolation (65T40) Numerical methods for Hamiltonian systems including symplectic integrators (65P10)

Abstract: We propose an efficient algorithm for density fitting of Bloch waves for Hamiltonian operators with periodic potential. The algorithm is based on column selection and random Fourier projection of the orbital functions. The computational cost of the algorithm scales as $$, where $N_{extgrid}$ is number of spatial grid points, $K$ is the number of sampling $k$-points in first Brillouin zone, and $N$ is the number of bands under consideration. We validate the algorithm by numerical examples in both two and three dimensions.

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