Tensor decomposition in post-Hartree-Fock methods. I. Two-electron integrals and MP2

Journal of Chemical Physics

Volumn 134, Issue 5, 2011, Pages

  Benedikt, Udo ^a   Auer, Alexander A ^a   Espig, Mike ^b   Hackbusch, Wolfgang ^b  

^a MAX PLANCK INSTITUT FÜR EISENFORSCHUNG GMBH   (Germany)

^b MAX PLANCK INSTITUTE FOR MATHEMATICS IN THE SCIENCES   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO METHOD; BASIS SETS; CANONICAL PRODUCTS; COMPUTATIONAL EFFORT; CONVENTIONAL ALGORITHMS; COUPLED-CLUSTER METHODS; ENERGY EXPRESSION; ERROR ESTIMATIONS; HARTREE-FOCK METHODS; PLESSET PERTURBATION THEORY; POST-HARTREE-FOCK METHODS; RANK REDUCTION; STORAGE REQUIREMENTS; SYSTEM SIZE; TENSOR CONTRACTION; TENSOR DECOMPOSITION; TWO-ELECTRON INTEGRALS; UPPER-BOUND OF THE ERROR;

ALGORITHMS; HARTREE APPROXIMATION; MOLECULAR PHYSICS; PERTURBATION TECHNIQUES; QUANTUM CHEMISTRY;

TENSORS;

EID: 79951528703     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3514201     Document Type: Article

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96. -14 were neglected.
97. All calculations were carried out on the Chemnitz High performance Linux Cluster (CHiC); F. Mietke, T. Mehlan, T. Hoefler, and W. Rehm, Design and Evaluation of a 2048 Core Cluster System, Proceedings of the 3rd Workshop KiCC (Kommunikation in Clustern und Clusterverbundsystemen), 2007, Aachen, RWTH Aachen University, Germany, 12 December, 2007, 40-50.
98. It should be noted that this is the current performance using a pilot implementation-an optimized scheme for two-electron integrals and wavefunction parameters is the subject of current work and will be presented in forthcoming publications.
99. The compression has been calculated as: compression = 1001-reducedrankinitialrank.
100. With the current pilot implementation that is a general-purpose, BLAS-level 2 based C++ development platform, only initial ranks up to 10000 are computationally feasible. For an example of this size, the rank reduction algorithm takes in the order of a few weeks using a single core on a modern workstation computer (AMD Opteron 2218 Stepping 2, 2.6 GHz, 4 GB Memory).
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102. -14 are neglected.
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