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书名：	Electronic Structure Calculations on Graphics Processing Units : From Quantum Chemistry to Condensed Matter Physics
作者：	Walker, Ross C.; Goetz, Andreas W.
出版时间：	2016-02-16
ISBN：	9781118670712(P-ISBN) ，9781118670699(O-ISBN)
摘要：
摘要：

书目详情：

Title Page Copyright Table of Contents List of Contributors Preface Acknowledgments Glossary Abbreviations - Scientific Abbreviations - Technical Chapter 1: Why Graphics Processing Units 1.1 A Historical Perspective of Parallel Computing 1.2 The Rise of the GPU 1.3 Parallel Computing on Central Processing Units 1.4 Parallel Computing on Graphics Processing Units 1.5 GPU-Accelerated Applications References Chapter 2: GPUs: Hardware to Software 2.1 Basic GPU Terminology 2.2 Architecture of GPUs 2.3 CUDA Programming Model 2.4 Programming and Optimization Concepts 2.5 Software Libraries for GPUs 2.6 Special Features of CUDA-Enabled GPUs References Chapter 3: Overview of Electronic Structure Methods 3.1 Introduction 3.2 Hartree–Fock Theory 3.3 Density Functional Theory 3.4 Basis Sets 3.5 Semiempirical Methods 3.6 Density Functional Tight Binding 3.7 Wave Function-Based Electron Correlation Methods Acknowledgments References Chapter 4: Gaussian Basis Set Hartree–Fock, Density Functional Theory, and Beyond on GPUs 4.1 Quantum Chemistry Review 4.2 Hardware and CUDA Overview 4.3 GPU ERI Evaluation 4.4 Integral-Direct Fock Construction on GPUs 4.5 Precision Considerations 4.6 Post-SCF Methods 4.7 Example Calculations 4.8 Conclusions and Outlook References Chapter 5: GPU Acceleration for Density Functional Theory with Slater-Type Orbitals 5.1 Background 5.2 Theory and CPU Implementation 5.3 GPU Implementation 5.4 Conclusion References Chapter 6: Wavelet-Based Density Functional Theory on Massively Parallel Hybrid Architectures 6.1 Introductory Remarks on Wavelet Basis Sets for Density Functional Theory Implementations 6.2 Operators in Wavelet Basis Sets 6.3 Parallelization 6.4 GPU Architecture 6.5 Conclusions and Outlook References Chapter 7: Plane-Wave Density Functional Theory 7.1 Introduction 7.2 Theoretical Background 7.3 Implementation 7.4 Optimizations 7.5 Performance Examples 7.6 Exact Exchange with Plane Waves 7.7 Summary and Outlook 7.8 Acknowledgments References Appendix A: Definitions and Conventions Appendix B: Example Kernels Chapter 8: GPU-Accelerated Sparse Matrix–Matrix Multiplication for Linear Scaling Density Functional Theory 8.1 Introduction 8.2 Software Architecture for GPU-Acceleration 8.3 Maximizing Asynchronous Progress 8.4 Libcusmm: GPU Accelerated Small Matrix Multiplications 8.5 Benchmarks and Conclusions Acknowledgments References Chapter 9: Grid-Based Projector-Augmented Wave Method 9.1 Introduction 9.2 General Overview 9.3 Using GPUs in Ground-State Calculations 9.4 Time-Dependent Density Functional Theory 9.5 Random Phase Approximation for the Correlation Energy 9.6 Summary and Outlook Acknowledgments References Chapter 10: Application of Graphics Processing Units to Accelerate Real-Space Density Functional Theory and Time-Dependent Density Functional Theory Calculations 10.1 Introduction 10.2 The Real-Space Representation 10.3 Numerical Aspects of the Real-Space Approach 10.4 General GPU Optimization Strategy 10.5 Kohn–Sham Hamiltonian 10.6 Orthogonalization and Subspace Diagonalization 10.7 Exponentiation 10.8 The Hartree Potential 10.9 Other Operations 10.10 Numerical Performance 10.11 Conclusions 10.12 Computational Methods Acknowledgments References Chapter 11: Semiempirical Quantum Chemistry 11.1 Introduction 11.2 Overview of Semiempirical Methods 11.3 Computational Bottlenecks 11.4 Profile-Guided Optimization for the Hybrid Platform 11.5 Performance 11.6 Applications 11.7 Conclusion Acknowledgement References Chapter 12: GPU Acceleration of Second-Order Møller–Plesset Perturbation Theory with Resolution of Identity 12.1 Møller–Plesset Perturbation Theory with Resolution of Identity Approximation RI-MP2)12.2 A Mixed-Precision Matrix Multiplication Library 12.3 Performance of Accelerated RI-MP2 12.4 Example Applications 12.5 Conclusions References Chapter 13: Iterative Coupled-Cluster Methods on Graphics Processing Units 13.1 Introduction 13.2 Related Work 13.3 Theory 13.4 Algorithm Details 13.5 Computational Details 13.6 Results 13.7 Conclusions Acknowledgments References Chapter 14: Perturbative Coupled-Cluster Methods on Graphics Processing Units: Single- and Multi-Reference Formulations 14.1 Introduction 14.2 Overview of Electronic Structure Methods 14.3 NWChem Software Architecture 14.4 GPU Implementation 14.5 Performance 14.6 Outlook Acknowledgments References Scientific Index Technical Index End User License Agreement

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