Parallel Computing in Quantum Chemistry

Parallel Computing in Quantum Chemistry

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An In-Depth View of Hardware Issues, Programming Practices, and Implementation of Key Methods Exploring the challenges of parallel programming from the perspective of quantum chemists, Parallel Computing in Quantum Chemistry thoroughly covers topics relevant to designing and implementing parallel quantum chemistry programs. Focusing on good parallel program design and performance analysis, the first part of the book deals with parallel computer architectures and parallel computing concepts and terminology. The authors discuss trends in hardware, methods, and algorithms; parallel computer architectures and the overall system view of a parallel computer; message-passing; parallelization via multi-threading; measures for predicting and assessing the performance of parallel algorithms; and fundamental issues of designing and implementing parallel programs. The second part contains detailed discussions and performance analyses of parallel algorithms for a number of important and widely used quantum chemistry procedures and methods. The book presents schemes for the parallel computation of two-electron integrals, details the Hartreea€“Fock procedure, considers the parallel computation of second-order MAcllera€“Plesset energies, and examines the difficulties of parallelizing local correlation methods. Through a solid assessment of parallel computing hardware issues, parallel programming practices, and implementation of key methods, this invaluable book enables readers to develop efficient quantum chemistry software capable of utilizing large-scale parallel computers.In data decomposition schemes, one first works out a partitioning of the data associated with a problem, and this data distribution, in turn, determines the distribution of the associated computational tasks. A functional decomposition, on theanbsp;...

Title:Parallel Computing in Quantum Chemistry
Author:Curtis L. Janssen, Ida M. B. Nielsen
Publisher:CRC Press - 2008-04-09


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