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GPU acceleration of rank-reduced coupled-cluster singles and doubles

Hohenstein, Edward G. ; Martínez, Todd J.

The Journal of chemical physics, 2021-11, Vol.155 (18) [Periódico revisado por pares]

United States: American Institute of Physics (AIP)

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  • Título:
    GPU acceleration of rank-reduced coupled-cluster singles and doubles
  • Autor: Hohenstein, Edward G. ; Martínez, Todd J.
  • Assuntos: INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
  • É parte de: The Journal of chemical physics, 2021-11, Vol.155 (18)
  • Notas: USDOE
    AC02-76SF00515
    USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
  • Descrição: Here, we have developed a graphical processing unit (GPU) accelerated implementation of our recently introduced rank-reduced coupled-cluster singles and doubles (RR-CCSD) method. RR-CCSD introduces a low-rank approximation of the doubles amplitudes. This is combined with a low-rank approximation of the electron repulsion integrals via Cholesky decomposition. The result of these two low-rank approximations is the replacement of the usual fourth-order CCSD tensors with products of second- and third-order tensors. In our implementation, only a single fourth-order tensor must be constructed as an intermediate during the solution of the amplitude equations. Owing in large part to the compression of the doubles amplitudes, the GPU-accelerated implementation shows excellent parallel efficiency (95% on eight GPUs). Our implementation can solve the RR-CCSD equations for up to 400 electrons and 1550 basis functions—roughly 50% larger than the largest canonical CCSD computations that have been performed on any hardware. In addition to increased scalability, the RR-CCSD computations are faster than the corresponding CCSD computations for all but the smallest molecules. We test the accuracy of RR-CCSD for a variety of chemical systems including up to 1000 basis functions and determine that accuracy to better than 0.1% error in the correlation energy can be achieved with roughly 95% compression of the ov space for the largest systems considered. We also demonstrate that conformational energies can be predicted to be within 0.1 kcal mol-1 with efficient compression applied to the wavefunction. Finally, we find that low-rank approximations of the CCSD doubles amplitudes used in the similarity transformation of the Hamiltonian prior to a conventional equation-of-motion CCSD computation will not introduce significant errors (on the order of a few hundredths of an electronvolt) into the resulting excitation energies.
  • Editor: United States: American Institute of Physics (AIP)
  • Idioma: Inglês
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