Compression of the electron repulsion integral tensor in tensor hypercontraction format with cubic scaling cost (1410.7757v2)

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 $\mathcal{O}(n N^2 \log N)$ 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.