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Article
Comparison of low-rank tensor expansions for the acceleration of quantum chemistry computations.
Journal of Chemical Physics (2013)
  • Erik P. Hoy, Rowan University
  • Neil Shenvi
  • David A. Mazziotti
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.
Publication Date
July 21, 2013
DOI
10.1063/1.4813495
Citation Information
Erik P. Hoy, Neil Shenvi and David A. Mazziotti. "Comparison of low-rank tensor expansions for the acceleration of quantum chemistry computations." Journal of Chemical Physics Vol. 139 Iss. 3 (2013) p. 34105
Available at: http://works.bepress.com/erik-hoy/4/