Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation
نویسندگان
چکیده
منابع مشابه
The integral-direct coupled cluster singles and doubles model
An efficient and highly vectorized implementation of the coupled cluster singles and doubles ~CCSD! model using a direct atomic integral technique is presented. The minimal number of n processes has been implemented for the most time consuming terms and point group symmetry is used to further reduce operation counts and memory requirements. The significantly increased application range of the C...
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We extend the orbital-specific-virtual tensor factorization, introduced for local Møller-Plesset perturbation theory in Ref. [J. Yang, Y. Kurashige, F. R. Manby and G. K. L. Chan, J. Chem. Phys. 134, 044123 (2011)], to local coupled cluster singles and doubles theory (OSV-LCCSD). The method is implemented by modifying an efficient projected-atomic-orbital local coupled cluster program (PAO-LCCS...
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در سال های اخیر، تقاضای استفاده از تئوری خطی ویسکوالاستیسیته بیشتر شده است. با افزایش استفاده از کامپوزیت های پیشرفته در صنایع هوایی و همچنین استفاده روزافزون از مواد پلیمری، اهمیت روش های دقیق طراحی و تحلیل چنین ساختارهایی بیشتر شده است. این مواد جدید از خودشان رفتارهای مکانیکی ارائه می دهند که با تئوری های الاستیسیته و ویسکوزیته، نمی توان آن ها را توصیف کرد. این مواد، خواص ویسکوالاستیک دارند....
Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations.
Methods for fast and reliable computation of electronic excitation energies are in short supply, and little is known about their systematic performance. This work reports a comparison of several low-scaling approximations to the equation of motion coupled cluster singles and doubles (EOM-CCSD) and linear-response coupled cluster singles and doubles (LR-CCSD) equations with other single referenc...
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The equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) method has been implemented into the massively parallel ACES III program using two alternative strategies: (1) storing the entire EOM Hamiltonian matrix prior to diagonalization and (2) recomputing the four-virtual part of the matrix from integrals in a direct mode. The second is found to be far more efficient. EOM-CC shows v...
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ژورنال
عنوان ژورنال: Molecular Physics
سال: 2017
ISSN: 0026-8976,1362-3028
DOI: 10.1080/00268976.2017.1416201