Using tensor hypercontraction density fitting to achieve an O(L^4) CISD algorithm
Chemical Physics
2012-09-14 v1
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(L^4) 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.
Cite
@article{arxiv.1209.2935,
title = {Using tensor hypercontraction density fitting to achieve an O(L^4) CISD algorithm},
author = {Neil Shenvi and Helen Van Aggelen and Weitao Yang},
journal= {arXiv preprint arXiv:1209.2935},
year = {2012}
}
Comments
8 pages, 1 figure