By Curtis L. Janssen
An In-Depth View of matters, Programming Practices, and Implementation of Key Methods
Exploring the demanding situations of parallel programming from the viewpoint of quantum chemists, Parallel Computing in Quantum Chemistry completely covers issues appropriate to designing and enforcing parallel quantum chemistry courses.
Focusing on strong parallel application layout and function research, the 1st a part of the publication bargains with parallel computing device architectures and parallel computing strategies and terminology. The authors talk about traits in undefined, equipment, and algorithms; parallel machine architectures and the general procedure view of a parallel laptop; message-passing; parallelization through multi-threading; measures for predicting and assessing the functionality of parallel algorithms; and basic problems with designing and imposing parallel courses.
The moment half includes distinctive discussions and function analyses of parallel algorithms for a couple of very important and standard quantum chemistry strategies and strategies. The ebook provides schemes for the parallel computation of two-electron integrals, information the Hartree–Fock process, considers the parallel computation of second-order Møller–Plesset energies, and examines the problems of parallelizing neighborhood correlation tools.
Through a fantastic overview of parallel computing matters, parallel programming practices, and implementation of key tools, this priceless booklet allows readers to increase effective quantum chemistry software program in a position to using large-scale parallel computers.
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