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008			171212s2015 enk ob 001 0 eng
010			_a2015-047397
020			_a9781118670699 _q(ePub)
020			_a1118670698 _q(ePub)
020			_a9781118670705 _q(Adobe PDF)
020			_a1118670701 _q(Adobe PDF)
020			_a9781118670712
020			_a111867071X
020			_z9781118661789 _q(hardback)
020			_a1118661788 (hardback)
020			_a9781118661789 (hardback)
029	1		_aAU@ _b000056765237
029	1		_aDEBBG _bBV043738181
035			_a(OCoLC)930875621 _z(OCoLC)945873898
035			_a(OCoLC)ocn930875621
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040			_aDLC _beng _erda _epn _cDLC _dNST _dYDXCP _dIDEBK _dDG1 _dOCLCQ _dCOO _dEBLCP _dCCO _dDEBBG _dKSU
042			_apcc
049			_aMAIN
050	0	0	_aQC176.8.E4
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082	0	0	_a621.39/96 _223
245	0	0	_aElectronic structure calculations on graphics processing units : _bfrom quantum chemistry to condensed matter physics / _cedited by Ross C. Walker and Andreas W. Goetz.
264		1	_aChichester, West Sussex, United Kingdom : _bJohn Wiley & Sons Inc., _c2015.
300			_a1 online resource.
336			_atext _btxt _2rdacontent
337			_acomputer _bn _2rdamedia
338			_aonline resource _bnc _2rdacarrier
504			_aIncludes bibliographical references and index.
505	0		_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
505	8		_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
505	8		_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
505	8		_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
505	8		_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
520			_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.
588	0		_aPrint version record and CIP data provided by publisher.
650		0	_aElectronic structure _xComputer simulation.
650		0	_aElectronic structure _xMathematical models.
650		0	_aGraphics processing units _xProgramming.
650		0	_aMathematical physics.
655		4	_aElectronic books.
655		0	_aElectronic books.
700	1		_aWalker, Ross C., _eeditor.
700	1		_aGoetz, Andreas W., _eeditor.
773	0		_tWiley e-books
776	0	8	_iPrint version: _tElectronic structure calculations on graphics processing units. _dChichester, West Sussex, United Kingdom : John Wiley & Sons Inc., 2015 _z9781118661789 _w(DLC) 2015036863
856	4	0	_uhttps://eresourcesptsl.ukm.remotexs.co/user/login?url=http://onlinelibrary.wiley.com/book/10.1002/9781118670712 _zWiley Online Library
907			_a.b16544717 _b2022-09-26 _c2019-11-12
942			_n0
914			_avtls003629405
998			_ae _b2017-12-12 _cm _dz _feng _genk _y0 _z.b16544717
999			_c691415 _d691415