By Curtis L. Janssen,Ida M. B. Nielsen

An In-Depth View of concerns, Programming Practices, and Implementation of Key Methods

Exploring the demanding situations of parallel programming from the point of view of quantum chemists, Parallel Computing in Quantum Chemistry completely covers issues suitable to designing and enforcing parallel quantum chemistry courses.

Focusing on solid parallel software layout and function research, the 1st a part of the booklet offers with parallel machine architectures and parallel computing suggestions and terminology. The authors speak about tendencies in undefined, equipment, and algorithms; parallel computing device architectures and the general process view of a parallel machine; message-passing; parallelization through multi-threading; measures for predicting and assessing the functionality of parallel algorithms; and primary problems with designing and imposing parallel courses.

The moment half comprises certain discussions and function analyses of parallel algorithms for a few very important and time-honored quantum chemistry approaches and strategies. The publication offers schemes for the parallel computation of two-electron integrals, information the Hartree–Fock method, considers the parallel computation of second-order Møller–Plesset energies, and examines the problems of parallelizing neighborhood correlation equipment.

Through an excellent evaluation of parallel computing concerns, parallel programming practices, and implementation of key equipment, this worthy ebook allows readers to enhance effective quantum chemistry software program able to using large-scale parallel computers.

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Parallel Computing in Quantum Chemistry by Curtis L. Janssen,Ida M. B. Nielsen

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