Parallel Computing in Quantum Chemistry

Curtis L. Janssen, Ida M. B. Nielsen

April 9, 2008 by CRC Press
Reference - 232 Pages - 82 B/W Illustrations
ISBN 9781420051643 - CAT# 51644


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  • Serves as the first comprehensive reference for designing and developing parallel quantum chemistry software
  • Addresses specific parallel programming challenges facing quantum chemists that are not covered in other resources, including message-passing, multi-threading, and parallel computer architectures
  • Presents in-depth performance analyses of several important quantum chemistry procedures and methods, such as the Hartree–Fock method and Møller–Plesset perturbation theory
  • Contains many program examples written in the C programming language
  • Includes appendices that discuss the Message-Passing Interface (MPI), multi-threaded programming with Pthreads, and compiler extensions (OpenMP)
  • Summary

    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.