Electronic structure calculations on graphics processing units : (Record no. 691415)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 07105cam a2200709 i 4500 |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20250919213644.0 |
| 006 - FIXED-LENGTH DATA ELEMENTS--ADDITIONAL MATERIAL CHARACTERISTICS | |
| fixed length control field | m o d |
| 007 - PHYSICAL DESCRIPTION FIXED FIELD--GENERAL INFORMATION | |
| fixed length control field | cr ||||||||||| |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 171212s2015 enk ob 001 0 eng |
| 010 ## - LIBRARY OF CONGRESS CONTROL NUMBER | |
| LC control number | 2015-047397 |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 9781118670699 |
| Qualifying information | (ePub) |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 1118670698 |
| Qualifying information | (ePub) |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 9781118670705 |
| Qualifying information | (Adobe PDF) |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 1118670701 |
| Qualifying information | (Adobe PDF) |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 9781118670712 |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 111867071X |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| Canceled/invalid ISBN | 9781118661789 |
| Qualifying information | (hardback) |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 1118661788 (hardback) |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 9781118661789 (hardback) |
| 029 1# - OTHER SYSTEM CONTROL NUMBER (OCLC) | |
| OCLC library identifier | AU@ |
| System control number | 000056765237 |
| 029 1# - OTHER SYSTEM CONTROL NUMBER (OCLC) | |
| OCLC library identifier | DEBBG |
| System control number | BV043738181 |
| 035 ## - SYSTEM CONTROL NUMBER | |
| System control number | (OCoLC)930875621 |
| Canceled/invalid control number | (OCoLC)945873898 |
| 035 ## - SYSTEM CONTROL NUMBER | |
| System control number | (OCoLC)ocn930875621 |
| 039 #9 - LEVEL OF BIBLIOGRAPHIC CONTROL AND CODING DETAIL [OBSOLETE] | |
| Level of rules in bibliographic description | 201902131158 |
| Level of effort used to assign nonsubject heading access points | murni |
| Level of effort used to assign subject headings | 201902131157 |
| Level of effort used to assign classification | murni |
| y | 12-12-2017 |
| z | hafiz |
| w | MYUKM (1).mrc |
| x | 734 |
| 040 ## - CATALOGING SOURCE | |
| Original cataloging agency | DLC |
| Language of cataloging | eng |
| Description conventions | rda |
| -- | pn |
| Transcribing agency | DLC |
| Modifying agency | NST |
| -- | YDXCP |
| -- | IDEBK |
| -- | DG1 |
| -- | OCLCQ |
| -- | COO |
| -- | EBLCP |
| -- | CCO |
| -- | DEBBG |
| -- | KSU |
| 042 ## - AUTHENTICATION CODE | |
| Authentication code | pcc |
| 049 ## - LOCAL HOLDINGS (OCLC) | |
| Holding library | MAIN |
| 050 00 - LIBRARY OF CONGRESS CALL NUMBER | |
| Classification number | QC176.8.E4 |
| 072 #7 - SUBJECT CATEGORY CODE | |
| Subject category code | TEC |
| Subject category code subdivision | 009070 |
| Source | bisacsh |
| 082 00 - DEWEY DECIMAL CLASSIFICATION NUMBER | |
| Classification number | 621.39/96 |
| Edition information | 23 |
| 245 00 - TITLE STATEMENT | |
| Title | Electronic structure calculations on graphics processing units : |
| Remainder of title | from quantum chemistry to condensed matter physics / |
| Statement of responsibility, etc. | edited by Ross C. Walker and Andreas W. Goetz. |
| 264 #1 - PRODUCTION, PUBLICATION, DISTRIBUTION, MANUFACTURE, AND COPYRIGHT NOTICE | |
| Place of production, publication, distribution, manufacture | Chichester, West Sussex, United Kingdom : |
| Name of producer, publisher, distributor, manufacturer | John Wiley & Sons Inc., |
| Date of production, publication, distribution, manufacture, or copyright notice | 2015. |
| 300 ## - PHYSICAL DESCRIPTION | |
| Extent | 1 online resource. |
| 336 ## - CONTENT TYPE | |
| Content type term | text |
| Content type code | txt |
| Source | rdacontent |
| 337 ## - MEDIA TYPE | |
| Media type term | computer |
| Media type code | n |
| Source | rdamedia |
| 338 ## - CARRIER TYPE | |
| Carrier type term | online resource |
| Carrier type code | nc |
| Source | rdacarrier |
| 504 ## - BIBLIOGRAPHY, ETC. NOTE | |
| Bibliography, etc. note | Includes bibliographical references and index. |
| 505 0# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | 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 |
| 505 8# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | 2.5 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# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | 4.5 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# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | 6.5 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# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | 8.4 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 ## - SUMMARY, ETC. | |
| Summary, etc. | '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'-- |
| Assigning source | Provided by publisher. |
| 588 0# - SOURCE OF DESCRIPTION NOTE | |
| Source of description note | Print version record and CIP data provided by publisher. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | Electronic structure |
| General subdivision | Computer simulation. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | Electronic structure |
| General subdivision | Mathematical models. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | Graphics processing units |
| General subdivision | Programming. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | Mathematical physics. |
| 655 #4 - INDEX TERM--GENRE/FORM | |
| Genre/form data or focus term | Electronic books. |
| 655 #0 - INDEX TERM--GENRE/FORM | |
| Genre/form data or focus term | Electronic books. |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Walker, Ross C., |
| Relator term | editor. |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Goetz, Andreas W., |
| Relator term | editor. |
| 773 0# - HOST ITEM ENTRY | |
| Title | Wiley e-books |
| 776 08 - ADDITIONAL PHYSICAL FORM ENTRY | |
| Relationship information | Print version: |
| Title | Electronic structure calculations on graphics processing units. |
| Place, publisher, and date of publication | Chichester, West Sussex, United Kingdom : John Wiley & Sons Inc., 2015 |
| International Standard Book Number | 9781118661789 |
| Record control number | (DLC) 2015036863 |
| 856 40 - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | <a href="https://eresourcesptsl.ukm.remotexs.co/user/login?url=http://onlinelibrary.wiley.com/book/10.1002/9781118670712">https://eresourcesptsl.ukm.remotexs.co/user/login?url=http://onlinelibrary.wiley.com/book/10.1002/9781118670712</a> |
| Public note | Wiley Online Library |
| 907 ## - LOCAL DATA ELEMENT G, LDG (RLIN) | |
| a | .b16544717 |
| b | 2022-09-26 |
| c | 2019-11-12 |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Suppress in OPAC | No |
| 914 ## - VTLS Number | |
| VTLS Number | vtls003629405 |
| 998 ## - LOCAL CONTROL INFORMATION (RLIN) | |
| Library | |
| Operator's initials, OID (RLIN) | 2017-12-12 |
| Cataloger's initials, CIN (RLIN) | m |
| Material Type (Sierra) | E-Book |
| Language | English |
| Country | |
| -- | 0 |
| -- | .b16544717 |
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