Benchmarking Least-Squares Tensor Hypercontraction Techniques for Molecular Systems

Abstract

Finding a low-rank approximation for the two-electron integral (ERI) tensor is a crucial step towards reducing the computational cost of many-body electronic structure methods. In recent years, a range of new tensor factorization techniques, like the so-called tensor-hypercontraction (THC) approach, have been developed to achieve this goal. Unfortunately, a systematic comparison of accuracy and efficiency of different THC construction algorithms is missing. In this work, we address this gap by benchmarking these techniques across a wide range of molecular systems. In addition to offering useful insights into the advantages and disadvantages of the different techniques, we provide reference implementations in the newly developed open-source library, PyTHC.