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Books > Science & Mathematics > Physics > Applied physics & special topics > Chemical physics
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Parallel Computing in Quantum Chemistry (Paperback)
Loot Price: R1,918
Discovery Miles 19 180
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Parallel Computing in Quantum Chemistry (Paperback)
Expected to ship within 10 - 15 working days
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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
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.
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