Description 
1 online resource 
Contents 
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 GPUAccelerated 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 GPUs2.6 Special Features of CUDAEnabled GPUs; References; Chapter 3: Overview of Electronic Structure Methods; 3.1 Introduction; 3.2 HartreeFock Theory; 3.3 Density Functional Theory; 3.4 Basis Sets; 3.5 Semiempirical Methods; 3.6 Density Functional Tight Binding; 3.7 Wave FunctionBased Electron Correlation Methods; Acknowledgments; References; Chapter 4: Gaussian Basis Set HartreeFock, 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 IntegralDirect Fock Construction on GPUs 

4.5 Precision Considerations4.6 PostSCF Methods; 4.7 Example Calculations; 4.8 Conclusions and Outlook; References; Chapter 5: GPU Acceleration for Density Functional Theory with SlaterType Orbitals; 5.1 Background; 5.2 Theory and CPU Implementation; 5.3 GPU Implementation; 5.4 Conclusion; References; Chapter 6: WaveletBased 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 OutlookReferences; Chapter 7: PlaneWave 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: GPUAccelerated Sparse MatrixMatrix Multiplication for Linear Scaling Density Functional Theory; 8.1 Introduction; 8.2 Software Architecture for GPUAcceleration; 8.3 Maximizing Asynchronous Progress 

8.4 Libcusmm: GPU Accelerated Small Matrix Multiplications8.5 Benchmarks and Conclusions; Acknowledgments; References; Chapter 9: GridBased ProjectorAugmented Wave Method; 9.1 Introduction; 9.2 General Overview; 9.3 Using GPUs in GroundState Calculations; 9.4 TimeDependent 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 RealSpace Density Functional Theory and TimeDependent Density Functional Theory Calculations; 10.1 Introduction 
Summary 
"Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics provides an overview of computing on graphics processing units (GPUs), a brief introduction to GPU programming, and the latest examples of code developments and applications for the most widely used electronic structure methods. The book covers all commonly used basis sets including localized Gaussian and Slater type basis functions, plane waves, wavelets and realspace gridbased approaches. The chapters expose details on the calculation of twoelectron integrals, exchangecorrelation quadrature, Fock matrix formation, solution of the selfconsistent field equations, calculation of nuclear gradients to obtain forces, and methods to treat excited states within DFT. Other chapters focus on semiempirical and correlated wave function methods including density fitted second order MoshlasserPlesset perturbation theory and both iterative and perturbative single and multireference coupled cluster methods. Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics presents an accessible overview of the field for graduate students and senior researchers of theoretical and computational chemistry, condensed matter physics and materials science, as well as software developers looking for an entry point into the realm of GPU and hybrid GPU/CPU programming for electronic structure calculations" Provided by publisher 
Bibliography 
Includes bibliographical references and index 
Notes 
Print version record and CIP data provided by publisher 
Subject 
Electronic structure  Computer simulation.


Electronic structure  Mathematical models.


Graphics processing units  Programming.


Mathematical physics.

Form 
Electronic book

Author 
Goetz, Andreas W., editor


Walker, Ross C., editor

LC no. 
2015047397 
ISBN 
1118661788 (hardback) 

1118670698 (ePub) 

1118670701 (Adobe PDF) 

111867071X 

9781118661789 (hardback) 

9781118670699 (ePub) 

9781118670705 (Adobe PDF) 

9781118670712 
