Parallel Computing in Quantum Chemistry (Paperback)

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 Hartree-Fock procedure, considers the parallel computation of second-order Moller-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.

General

Imprint:	Crc Press
Country of origin:	United Kingdom
Release date:	September 2019
First published:	2008
Authors:	Curtis L. Janssen • Ida M. B. Nielsen
Dimensions:	234 x 156mm (L x W)
Format:	Paperback
Pages:	232
ISBN-13:	978-0-367-38750-1
Categories:	Books > Computing & IT > General theory of computing > General Books > Computing & IT > Applications of computing > General Books > Science & Mathematics > Physics > Applied physics & special topics > Chemical physics Books > Science & Mathematics > Chemistry > Physical chemistry > General Books > Science & Mathematics > Biology, life sciences > Life sciences: general issues > General Promotions
LSN:	0-367-38750-6
Barcode:	9780367387501

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