Parallel computing in quantum chemistry. (©2008)

• Record Type: Book
• Uniform Title: CHEMLIBnetBASE.
• Further Information: Note: Curtis L. Janssen, Ida M.B. Nielsen.
• Other Names: Janssen, Curtis L; Nielsen, Ida M. B; CRC Press.
• Contents: 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 Møller–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 Møller–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.
• Publisher Details: Boca Raton : CRC Press
• Publication Date: 2008
• Copyright Date: 2008
• Extent: 1 online resource (210 pages), illustrations
• Subjects: 541/.280285435; Quantum chemistry -- Data processing; Parallel programming (Computer science); Parallel processing (Electronic computers); Parallel processing (Electronic computers); Parallel programming (Computer science); Quantum chemistry -- Data processing; Electronic books
• Languages: English
• ISBNs: 9781420051643; 1420051644; 9781420051650; 1420051652
• Notes: Note: Includes bibliographical references and index.; Note: Print version record.
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.