LEADER 06816nam 2200769 450 001 9910136420103321 005 20200520144314.0 010 $a1-118-67070-1 010 $a1-118-67071-X 010 $a1-118-67069-8 035 $a(CKB)3710000000603841 035 $a(EBL)4454997 035 $a(SSID)ssj0001622850 035 $a(PQKBManifestationID)16359363 035 $a(PQKBTitleCode)TC0001622850 035 $a(PQKBWorkID)14846303 035 $a(PQKB)10406557 035 $a(PQKBManifestationID)16235217 035 $a(PQKBWorkID)14846379 035 $a(PQKB)20476960 035 $a(DLC) 2015047397 035 $a(Au-PeEL)EBL4454997 035 $a(CaPaEBR)ebr11176445 035 $a(CaONFJC)MIL898819 035 $a(OCoLC)945873898 035 $a(MiAaPQ)EBC4454997 035 $a(PPN)255878567 035 $a(EXLCZ)993710000000603841 100 $a20160414h20162016 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aElectronic structure calculations on graphics processing units $efrom quantum chemistry to condensed matter physics /$fRoss C. Walker and Andreas W. Goetz, editors 210 1$aWest Sussex, England :$cWiley,$d2016. 210 4$dİ2016 215 $a1 online resource (448 p.) 300 $aDescription based upon print version of record. 311 $a1-118-66178-8 320 $aIncludes bibliographical references and index. 327 $aTitle 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 327 $a2.5 Software Libraries for GPUs2.6 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 327 $a4.5 Precision Considerations4.6 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 327 $a6.5 Conclusions and OutlookReferences; 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 327 $a8.4 Libcusmm: GPU Accelerated Small Matrix Multiplications8.5 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 327 $a10.2 The Real-Space Representation 330 $a"Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics provides an overview of computing on graphics processing units (GPUs), a brief introduction to GPU programming, and the latest examples of code developments and applications for the most widely used electronic structure methods. The book covers all commonly used basis sets including localized Gaussian and Slater type basis functions, plane waves, wavelets and real-space grid-based approaches. The chapters expose details on the calculation of two-electron integrals, exchange-correlation quadrature, Fock matrix formation, solution of the self-consistent field equations, calculation of nuclear gradients to obtain forces, and methods to treat excited states within DFT. Other chapters focus on semiempirical and correlated wave function methods including density fitted second order Moshlasser-Plesset perturbation theory and both iterative and perturbative single- and multireference coupled cluster methods. Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics presents an accessible overview of the field for graduate students and senior researchers of theoretical and computational chemistry, condensed matter physics and materials science, as well as software developers looking for an entry point into the realm of GPU and hybrid GPU/CPU programming for electronic structure calculations"--$cProvided by publisher. 606 $aElectronic structure$xComputer simulation 606 $aElectronic structure$xMathematical models 606 $aGraphics processing units$xProgramming 606 $aMathematical physics 615 0$aElectronic structure$xComputer simulation. 615 0$aElectronic structure$xMathematical models. 615 0$aGraphics processing units$xProgramming. 615 0$aMathematical physics. 676 $a621.39/96 686 $aSCI013050$2bisacsh 702 $aWalker$b Ross C. 702 $aGoetz$b Andreas W. 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910136420103321 996 $aElectronic structure calculations on graphics processing units$92189328 997 $aUNINA