Parallel Computing in Quantum Chemistry

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

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ISBN: 9781420051650 | 1420051652
Cover: Nonspecific Binding
Copyright: 4/9/2008

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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
A Brief Introduction to MPI
Pthreads: Explicit Use of Threads
OpenMP: Compiler Extensions for Multi-Threading
Index
References appear at the end of each chapter
Table of Contents provided by Publisher. All Rights Reserved.

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