English

Fast algorithm for periodic density fitting for Bloch waves

Numerical Analysis 2015-12-03 v2 Computational Physics

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 O(NgridN2+NgridNKlog(NK))\mathcal{O}\bigl(N_{\text{grid}} N^2 + N_{\text{grid}} NK \log (NK)\bigr), where NgridN_{\text{grid}} is number of spatial grid points, KK is the number of sampling kk-points in first Brillouin zone, and NN is the number of bands under consideration. We validate the algorithm by numerical examples in both two and three dimensions.

Keywords

Cite

@article{arxiv.1512.00432,
  title  = {Fast algorithm for periodic density fitting for Bloch waves},
  author = {Jianfeng Lu and Lexing Ying},
  journal= {arXiv preprint arXiv:1512.00432},
  year   = {2015}
}
R2 v1 2026-06-22T11:58:57.397Z