English

Compression of the electron repulsion integral tensor in tensor hypercontraction format with cubic scaling cost

Numerical Analysis 2015-06-18 v2 Materials Science Computational Physics

Abstract

Electron repulsion integral tensor has ubiquitous applications in quantum chemistry calculations. In this work, we propose an algorithm which compresses the electron repulsion tensor into the tensor hypercontraction format with O(nN2logN)\mathcal{O}(n N^2 \log N) computational cost, where NN is the number of orbital functions and nn is the number of spatial grid points that the discretization of each orbital function has. The algorithm is based on a novel strategy of density fitting using a selection of a subset of spatial grid points to approximate the pair products of orbital functions on the whole domain.

Cite

@article{arxiv.1410.7757,
  title  = {Compression of the electron repulsion integral tensor in tensor hypercontraction format with cubic scaling cost},
  author = {Jianfeng Lu and Lexing Ying},
  journal= {arXiv preprint arXiv:1410.7757},
  year   = {2015}
}
R2 v1 2026-06-22T06:39:15.891Z