Parallel Computing in Quantum Chemistry

Curtis L. Janssen, Ida M. B. Nielsen

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English

CRC Press
19 September 2019

Chemical physics; Life sciences: general issues

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 Møller–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.

By: Curtis L. Janssen, Ida M. B. Nielsen
Imprint: CRC Press
Country of Publication: United Kingdom
Dimensions: Height: 234mm, Width: 156mm,
Weight: 453g
ISBN: 9780367387501
ISBN 10: 0367387506
Pages: 232
Publication Date: 19 September 2019
Audience: Professional and scholarly , Undergraduate
Format: Paperback
Publisher's Status: Active

Introduction. Parallel Computer Architectures. Communication via Message-Passing. Multi-Threading.Parallel Performance Evaluation.Parallel Program Design.Two-Electron Integral Evaluation.The Hartree–Fock Method.Second-Order Møller–Plesset Perturbation Theory.Local Møller–Plesset Perturbation Theory. Appendices. Index.

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