Parallel Computing in Quantum Chemistry

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. Content: Parallel Computing Concepts and Terminology Introduction Parallel Computing in Quantum Chemistry: Past and Present Trends in Hardware Development Trends in Parallel Software Development Parallel Computer Architectures Flynn's Classification Scheme Network Architecture Node Architecture MIMD System Architecture Further Reading Communication via Message-Passing Point-to-Point Communication Operations Collective Communication Operations One-Sided Communication Operations Further Reading Multi-Threading Pitfalls of Multi-Threading Thread-Safety Comparison of Multi-Threading and Message-Passing Hybrid Programming Further Reading Parallel Performance Evaluation Network Performance Characteristics Performance Measures for Parallel Programs Performance Modeling Presenting and Evaluating Performance Data: A Few Caveats Further Reading Parallel Program Design Distribution of Work Distribution of Data Designing a Communication Scheme Design Example: Matrix-Vector Multiplication Summary of Key Points of Parallel Program Design Further Reading Applications of Parallel Programming in Quantum Chemistry Two-Electron Integral Evaluation Basics of Integral Computation Parallel Implementation Using Static Load Balancing Parallel Implementation Using Dynamic Load Balancing The Hartree-Fock Method The Hartree-Fock Equations The Hartree-Fock Procedure Parallel Fock Matrix Formation with Replicated Data Parallel Fock Matrix Formation with Distributed Data Further Reading Second-Order Moller-Plesset Perturbation Theory The Canonical MP2 Equations A Scalar Direct MP2 Algorithm Parallelization with Minimal Modifications High-Performance Parallelization Performance of the Parallel Algorithms Further Reading Local Moller-Plesset Perturbation Theory The LMP2 Equations A Scalar LMP2 Algorithm Parallel LMP2 Appendix A: A Brief Introduction to MPI Appendix B: Pthreads: Explicit Use of Threads Appendix C: OpenMP: Compiler Extensions for Multi-Threading Index References appear at the end of each chapter.

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.

"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. Through a solid assessment of parallel computing hardware issues, parallel programming practices, and implementation of key methods, this book enables readers to develop efficient quantum chemistry software capable of utilizing large-scale parallel computers."--BOOK JACKET Addresses the specific hardware and software challenges of those scientists developing or using parallel quantum chemistry software. This book covers such topics of relevance as parallel architectures, network topologies, and message passing, as well as parallel programming paradigms and performance modeling