Title: Tensor Hypercontraction of Cluster Perturbation Theory: Quartic Scaling Perturbation Series for the Coupled Cluster Singles and Doubles Ground-State Energies

Journal Article · · Journal of Chemical Theory and Computation
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]
  1. Univ. of Copenhagen (Denmark); SLAC
  2. Univ. of Copenhagen (Denmark)
  3. Stanford Univ., CA (United States); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
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Even though Cluster Perturbation has been shown to be a robust non-iterative alternative to Coupled Cluster Theory, it is still plagued by high order polynomial computational scaling and the storage of higher order tensors. Here we present a proof-of-concept strategy for implementing Cluster Perturbation Theory ground state energy series for the coupled cluster singles and doubles energy with N4 computational scaling using Tensor Hypercontraction (THC). The reduction in computational scaling by two orders is achieved by decomposing two electron repulsion integrals, doubles amplitudes and multipliers, as well as selected doubles intermediates to Tensor Hypercontraction format. Using the outlined strategy, we showcase that the Tensor Hypercontraction pilot implementations retain numerical accuracy to within 1 kcal/mol relative to corresponding conventional and density fitting implementations and we empirically verify the N4 scaling.

Research Organization:
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)
Grant/Contract Number:
AC02-76SF00515
OSTI ID:
2406284
Journal Information:
Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 5 Vol. 20; ISSN 1549-9618
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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