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GPU-Based Implementations of the Noniterative Regularized-CCSD(T) Corrections: Applications to Strongly Correlated Systems

Wenjing Ma, Sriram Krishnamoorthy, Oreste Villa, Karol Kowalski
Department of Computer Science and Engineering, The Ohio State University, Columbus, Ohio, United States
Journal of Chemical Theory and Computation, Vol. 0, No. 0. (0000)

@article{magpu,

   title={GPU-Based Implementations of the Noniterative Regularized-CCSD (T) Corrections: Applications to Strongly Correlated Systems},

   author={Ma, W. and Krishnamoorthy, S. and Villa, O. and Kowalski, K.},

   journal={Journal of Chemical Theory and Computation},

   issn={1549-9618},

   publisher={ACS Publications}

}

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The details of the graphical processing unit (GPU) implementation of the most computationally intensive (T)-part of the recently introduced regularized CCSD(T) (Reg-CCSD(T)) method [ Kowalski, K. ; Valiev, M. J. Chem. Phys. 2009, 131 , 234107 ] for calculating electronic energies of strongly correlated systems are discussed. Parallel tests performed for several molecular systems show very good scalability of the triples part of the Reg-CCSD(T) approach. We also discuss the performance of the Reg-CCSD(T) GPU implementation as a function of the parameters defining the partitioning of the spinorbital domain (tiling structure). The accuracy of the Reg-CCSD(T) method is illustrated on three examples: the methyfluoride molecule, dissociation of dodecane, and open-shell Spiro cation (5,5′(4H,4H’)-spirobi[cyclopenta[c]pyrrole] 2,2′,6,6′-tetrahydro cation), which is a frequently used model to study electron transfer processes. It is demonstrated that a simple regularization of the cluster amplitudes used in the noniterative corrections accounting for the effect of triply excited configurations significantly improves the accuracies of ground-state energies in the presence of strong quasidegeneracy effects. For methylfluoride, we compare the Reg-CCSD(T) results with the CR-CC(2,3) and CCSDT energies, whereas for Spiro cation we compare Reg-CCSD(T) results with the energies obtained with completely renormalized CCSD(T) method. Performance tests for the Spiro, dodecane, and uracil molecules are also discussed.
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