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

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.

References in corpus (2)

• Tensor hypercontraction: A universal technique for the resolution of matrix elements of local, finite-range $N$-body potentials in many-body quantum problems
• The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r^4) scaling

Cited by in corpus (1)

• Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach