Using tensor hypercontraction density fitting to achieve an O(L⁴) CISD algorithm

2012/09/13 by Shenvi, Neil, Van Aggelen, Helen, Yang, Weitao
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences

paper · doi:10.48550/arxiv.1209.2935

Abstract

Recently, Hohenstein et al[1] introduced tensor hypercontraction density fitting to decompose the rank-4 electron repulsion integral tensor as the product of five rank-2 tensors. In this paper, we use this methodology to construct an algorithm which calculates the approximate ground state energy in O(L⁴) operations. We test our method using several small molecules and show that we quickly approach the CISD limit with a small number of auxiliary functions.

Related

• Compression of the electron repulsion integral tensor in tensor hypercontraction format with cubic scaling cost
• Accelerating Hartree-Fock and Density Functional Theory Calculations using Tensor Hypercontraction
• Block Tensor Decomposition: A dual grid scheme with formal O(N3) for THC decomposition of molecular systems
• Tensor decomposition methods for correlated electron pairs
• Formal O(N3) scaling GW calculations by block tensor decomposition for large molecule systems