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Produktbild: Electronic Structure Calculations on Graphics Processing Units

Electronic Structure Calculations on Graphics Processing Units From Quantum Chemistry to Condensed Matter Physics

218,99 €

inkl. gesetzl. MwSt., Versandkostenfrei

Beschreibung

Produktdetails

Einband

Gebundene Ausgabe

Erscheinungsdatum

25.04.2016

Herausgeber

Ross C. Walker + weitere

Verlag

John Wiley & Sons

Seitenzahl

368

Maße (L/B/H)

24,9/17,5/2,5 cm

Gewicht

719 g

Auflage

1. Auflage

Sprache

Englisch

ISBN

978-1-118-66178-9

Beschreibung

Produktdetails

Einband

Gebundene Ausgabe

Erscheinungsdatum

25.04.2016

Herausgeber

Verlag

John Wiley & Sons

Seitenzahl

368

Maße (L/B/H)

24,9/17,5/2,5 cm

Gewicht

719 g

Auflage

1. Auflage

Sprache

Englisch

ISBN

978-1-118-66178-9

Herstelleradresse

Libri GmbH
Europaallee 1
36244 Bad Hersfeld
DE

Email: gpsr@libri.de

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  • Produktbild: Electronic Structure Calculations on Graphics Processing Units
  • List of Contributors xiii
     
    Preface xvii
     
    Acknowledgments xix
     
    Glossary xxi
     
    Abbreviations xxv
     
    1. Why Graphics Processing Units 1"
    Perri Needham, Andreas W. Götz and Ross C. Walker
     
    1.1 A Historical Perspective of Parallel Computing 1
     
    1.2 The Rise of the GPU 5
     
    1.3 Parallel Computing on Central Processing Units 7
     
    1.4 Parallel Computing on Graphics Processing Units 12
     
    1.5 GPU-Accelerated Applications 15
     
    References 19
     
    2. GPUs: Hardware to Software 23
    Perri Needham, Andreas W. Götz and Ross C. Walker
     
    2.1 Basic GPU Terminology 24
     
    2.2 Architecture of GPUs 24
     
    2.3 CUDA Programming Model 26
     
    2.4 Programming and Optimization Concepts 30
     
    2.5 Software Libraries for GPUs 34
     
    2.6 Special Features of CUDA-Enabled GPUs 35
     
    References 36
     
    3. Overview of Electronic Structure Methods 39
    Andreas W. Götz
     
    3.1 Introduction 39
     
    3.2 Hartree-Fock Theory 42
     
    3.3 Density Functional Theory 46
     
    3.4 Basis Sets 49
     
    3.5 Semiempirical Methods 53
     
    3.6 Density Functional Tight Binding 56
     
    3.7 Wave Function-Based Electron Correlation Methods 57
     
    Acknowledgments 60
     
    References 61
     
    4. Gaussian Basis Set Hartree-Fock, Density Functional Theory, and Beyond on GPUs 67
    Nathan Luehr, Aaron Sisto and Todd J. Martínez
     
    4.1 Quantum Chemistry Review 68
     
    4.2 Hardware and CUDA Overview 72
     
    4.3 GPU ERI Evaluation 73
     
    4.4 Integral-Direct Fock Construction on GPUs 78
     
    4.5 Precision Considerations 88
     
    4.6 Post-SCF Methods 91
     
    4.7 Example Calculations 93
     
    4.8 Conclusions and Outlook 97
     
    References 98
     
    5. GPU Acceleration for Density Functional Theory with Slater-Type Orbitals 101
    Hans van Schoot and Lucas Visscher
     
    5.1 Background 101
     
    5.2 Theory and CPU Implementation 102
     
    5.3 GPU Implementation 105
     
    5.4 Conclusion 112
     
    References 113
     
    6. Wavelet-Based Density Functional Theory on Massively Parallel Hybrid Architectures 115
    Luigi Genovese, Brice Videau, Damien Caliste, Jean-François Méhaut, Stefan Goedecker and Thierry Deutsch
     
    6.1 Introductory Remarks on Wavelet Basis Sets for Density Functional Theory Implementations 115
     
    6.2 Operators in Wavelet Basis Sets 117
     
    6.3 Parallelization 123
     
    6.4 GPU Architecture 124
     
    6.5 Conclusions and Outlook 132
     
    References 133
     
    7. Plane-Wave Density Functional Theory 135
    Maxwell Hutchinson, Paul Fleurat-Lessard, Ani Anciaux-Sedrakian, Dusan Stosic, Jeroen Bédorf and Sarah Tariq
     
    7.1 Introduction 135
     
    7.2 Theoretical Background 136
     
    7.3 Implementation 143
     
    7.4 Optimizations 148
     
    7.5 Performance Examples 151
     
    7.6 Exact Exchange with Plane Waves 159
     
    7.7 Summary and Outlook 165
     
    Acknowledgments 165
     
    References 165
     
    Appendix A: Definitions and Conventions 168
     
    Appendix B: Example Kernels 168
     
    8. GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory 173
    Ole Schütt, Peter Messmer, Jürg Hutter and Joost VandeVondele
     
    8.1 Introduction 173
     
    8.2 Software Architecture for GPU-Acceleration 177
     
    8.3 Maximizing Asynchronous Progress 180
     
    8.4 Libcusmm: GPU Accelerated Small Matrix Multiplications 183
     
    8.5 Benchmarks and Conclusions 186
     
    Acknowledgments 189
     
    References 189
     
    9. Grid-Based Projector-Augmented Wave Method 191