<i>N</i>-Hydroxybenzenesulfonamide

Shenvi, Ryan A.

doi:10.1002/047084289x.rn01124

Cited by 1 publication

(1 citation statement)

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“…While finalizing this work, we became aware of another group pursuing a similar direction. 42 In closing, we note that density functional methods including some form of exact exchange have become a workhorse for electronic structure theory largely because of their combination of accuracy and low formal scaling with system size of O(N 4 ). In this communication and our previous work, we have shown that a number of sophisticated wavefunction methods (MP2, MP3, CISD, QCISD, and CCSD) -with all their advantages of systematic convergence and higher accuracy than presently available DFT methods -in fact enjoy the same formal scaling behavior.…”

Section: Discussionmentioning

confidence: 95%

Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions

Hohenstein

Parrish

Sherrill

et al. 2012

The Journal of Chemical Physics

169

197

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ARTICLES YOU MAY BE INTERESTED INThe manipulation of the rank-four tensor of double excitation amplitudes represents a challenge to the efficient implementation of many electronic structure methods. We present a proof of concept for the approximation of doubles amplitudes in the tensor hypercontraction (THC) representation. In particular, we show how THC can be used to both reduce the scaling with respect to molecular size of coupled cluster singles and doubles (CCSD) (and related methods) by two orders [from O(N 6 ) to O(N 4 )] and remove the memory bottleneck associated with storage of the doubles amplitudes. The accuracy of correlated methods as integral and amplitude approximations are introduced is examined. For a set of 20 small molecules, single and double-excitation configuration interaction (CISD), quadratic CISD (QCISD), and CCSD correlation energies could be reproduced with millihartree accuracy after the introduction of these approximations. Our approach exploits otherwise hidden factorizable tensor structure in both the electron repulsion integrals and the wavefunction coefficients and should be applicable with suitable modifications to many methods in electronic structure theory.

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Section: Discussionmentioning

confidence: 95%