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

Journal Article

© 2015 Elsevier Inc.Electron repulsion integral tensor has ubiquitous applications in electronic structure computations. In this work, we propose an algorithm which compresses the electron repulsion tensor into the tensor hypercontraction format with O(nN2logN) computational cost, where N is the number of orbital functions and n 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.

Full Text

Duke Authors

Cited Authors

  • Lu, J; Ying, L

Published Date

  • 2015

Published In

Volume / Issue

  • 302 /

Start / End Page

  • 329 - 335

International Standard Serial Number (ISSN)

  • 0021-9991

Digital Object Identifier (DOI)

  • 10.1016/