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arxiv: 1209.2935 · v1 · pith:4UEDEQUQnew · submitted 2012-09-13 · ⚛️ physics.chem-ph

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

classification ⚛️ physics.chem-ph
keywords tensoralgorithmcisddensityfittinghypercontractionsmallachieve
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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.

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