Exact Tensor Hypercontraction: A Universal Technique for the Resolution of Matrix Elements of Local Finite-Range N-Body Potentials in Many-Body Quantum Problems

Robert M. Parrish, Edward G. Hohenstein, Nicolas F. Schunck, C. David Sherrill, and Todd J. Martínez
Phys. Rev. Lett. 111, 132505 – Published 27 September 2013
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Abstract

Configuration-space matrix elements of N-body potentials arise naturally and ubiquitously in the Ritz-Galerkin solution of many-body quantum problems. For the common specialization of local, finite-range potentials, we develop the exact tensor hypercontraction method, which provides a quantized renormalization of the coordinate-space form of the N-body potential, allowing for a highly separable tensor factorization of the configuration-space matrix elements. This representation allows for substantial computational savings in chemical, atomic, and nuclear physics simulations, particularly with respect to difficult “exchangelike” contractions.

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  • Received 19 January 2013

DOI:https://doi.org/10.1103/PhysRevLett.111.132505

© 2013 American Physical Society

Authors & Affiliations

Robert M. Parrish1, Edward G. Hohenstein2,3, Nicolas F. Schunck4,*, C. David Sherrill1,†, and Todd J. Martínez2,3,‡

  • 1Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA
  • 2Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, USA
  • 3SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA
  • 4Lawrence Livermore National Laboratory, Livermore, California 94551, USA

  • *schunck1@llnl.gov
  • sherrill@gatech.edu
  • toddjmartinez@gmail.com

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Vol. 111, Iss. 13 — 27 September 2013

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