International Journal of Quantum Chemistry · 2009 · 72 citations · 73 references
Natural SciencesChemistryPhysicsComputational ChemistryParallel AlgorithmsParallel ComputingAb Initio MethodsDensity Functional TheoryMolecular MechanicsMolecular Orbital TheoryParallel Numerical MethodsParallel Performance AnalysisDistributed MemoryDistributed Memory AlgorithmsMolecular Perturbation TheoryMøller - Plesset Perturbation TheoryMøller-plesset Perturbation TheoryParallel Algorithm AnalysisParallel Efficiency
Abstract An efficient parallel algorithm is developed for second‐order Møller–Plesset perturbation theory with the resolution‐of‐identity approximation of two‐electron repulsion integrals (RI‐MP2) to perform MP2 energy calculations of large molecules on distributed memory processors. Benchmark calculations are carried out for taxol (C 47 H 51 NO 14 ), valinomycin (C 54 H 90 N 6 O 18 ), and two‐layer nanographene sheets (C 96 H 24 ) 2 , which show the high parallel efficiency of the developed algorithm. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
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General atomic and molecular electronic structure system
Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry · 1993 · 20.2K citations
Natural Sciences, Chemistry, Physics +17