## Abstract

Low-rank spectral expansion and tensor hypercontraction are two promising techniques for reducing the size of the two-electron excitation tensor by factorizing it into products of smaller tensors. Both methods can potentially realize an O(r^{4}) quantum chemistry method where r is the number of one-electron orbitals. We compare the two factorizations in this paper by applying them to the parametric 2-electron reduced density matrix method with the M functional [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)]. We study several inorganic molecules, alkane chains, and potential curves as well as reaction and dissociation energies. The low-rank spectral expansion, we find, is typically more efficient than tensor hypercontraction due to a faster convergence of the energy and a smaller constant prefactor in the energy optimization. Both factorizations are applicable to the acceleration of a wide range of wavefunction and reduced-density-matrix methods.

Original language | English (US) |
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Article number | 034105 |

Journal | Journal of Chemical Physics |

Volume | 139 |

Issue number | 3 |

DOIs | |

State | Published - Jul 21 2013 |

Externally published | Yes |

## All Science Journal Classification (ASJC) codes

- General Physics and Astronomy
- Physical and Theoretical Chemistry