Parallel Computing in Quantum Chemistry

Curtis L. Janssen, Ida M. B. Nielsen

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English

CRC Press Inc
09 April 2008

Quantum & theoretical chemistry; Computer science

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.

By: Curtis L. Janssen, Ida M. B. Nielsen
Imprint: CRC Press Inc
Country of Publication: United States
Dimensions: Height: 234mm, Width: 156mm, Spine: 18mm
Weight: 453g
ISBN: 9781420051643
ISBN 10: 1420051644
Pages: 230
Publication Date: 09 April 2008
Audience: Professional and scholarly , Undergraduate
Format: Hardback
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.