Electronic structure calculations on graphics processing units: from quantum chemistry to condensed matter physics
"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 t...
Gespeichert in:
| Weitere Verfasser: | , |
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| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Chichester, West Sussex, United Kingdom
John Wiley & Sons Inc.
2015
|
| Schlagworte: | |
| Online-Zugang: | FRO01 UBG01 URL des Erstveröffentlichers |
| Zusammenfassung: | "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"-- |
| Beschreibung: | Includes bibliographical references and index |
| Beschreibung: | 1 online resource |
| ISBN: | 9781118670699 1118670698 9781118670705 1118670701 9781118670712 111867071X |
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| 245 | 1 | 0 | |a Electronic structure calculations on graphics processing units |b from quantum chemistry to condensed matter physics |c edited by Ross C. Walker and Andreas W. Goetz |
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| 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"-- | ||
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Datensatz im Suchindex
| _version_ | 1804176537498419200 |
|---|---|
| any_adam_object | |
| author2 | Walker, Ross C. Goetz, Andreas W. |
| author2_role | edt edt |
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| author_facet | Walker, Ross C. Goetz, Andreas W. |
| building | Verbundindex |
| bvnumber | BV043738181 |
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| dewey-full | 621.39/96 |
| dewey-hundreds | 600 - Technology (Applied sciences) |
| dewey-ones | 621 - Applied physics |
| dewey-raw | 621.39/96 |
| dewey-search | 621.39/96 |
| dewey-sort | 3621.39 296 |
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| discipline | Physik Elektrotechnik / Elektronik / Nachrichtentechnik |
| format | Electronic eBook |
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| indexdate | 2024-07-10T07:33:46Z |
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| isbn | 9781118670699 1118670698 9781118670705 1118670701 9781118670712 111867071X |
| language | English |
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| spelling | Electronic structure calculations on graphics processing units from quantum chemistry to condensed matter physics edited by Ross C. Walker and Andreas W. Goetz Chichester, West Sussex, United Kingdom John Wiley & Sons Inc. 2015 1 online resource txt rdacontent c rdamedia cr rdacarrier Includes bibliographical references and index "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"-- SCIENCE / Chemistry / Physical & Theoretical bisacsh Chemie Mathematische Physik Mathematisches Modell Electronic structure / Computer simulation Electronic structure / Mathematical models Graphics processing units / Programming Mathematical physics Grafikprozessor (DE-588)4582114-8 gnd rswk-swf Dichtefunktionalformalismus (DE-588)4258514-4 gnd rswk-swf Elektronenstruktur (DE-588)4129531-6 gnd rswk-swf (DE-588)4143413-4 Aufsatzsammlung gnd-content Elektronenstruktur (DE-588)4129531-6 s Dichtefunktionalformalismus (DE-588)4258514-4 s Grafikprozessor (DE-588)4582114-8 s DE-604 Walker, Ross C. edt Goetz, Andreas W. edt Erscheint auch als Druck-Ausgabe, Hardcover 1-118-66178-8 Erscheint auch als Druck-Ausgabe, Hardcover 978-1-118-66178-9 https://onlinelibrary.wiley.com/doi/book/10.1002/9781118670712 Verlag URL des Erstveröffentlichers Volltext |
| spellingShingle | Electronic structure calculations on graphics processing units from quantum chemistry to condensed matter physics SCIENCE / Chemistry / Physical & Theoretical bisacsh Chemie Mathematische Physik Mathematisches Modell Electronic structure / Computer simulation Electronic structure / Mathematical models Graphics processing units / Programming Mathematical physics Grafikprozessor (DE-588)4582114-8 gnd Dichtefunktionalformalismus (DE-588)4258514-4 gnd Elektronenstruktur (DE-588)4129531-6 gnd |
| subject_GND | (DE-588)4582114-8 (DE-588)4258514-4 (DE-588)4129531-6 (DE-588)4143413-4 |
| title | Electronic structure calculations on graphics processing units from quantum chemistry to condensed matter physics |
| title_auth | Electronic structure calculations on graphics processing units from quantum chemistry to condensed matter physics |
| title_exact_search | Electronic structure calculations on graphics processing units from quantum chemistry to condensed matter physics |
| title_full | Electronic structure calculations on graphics processing units from quantum chemistry to condensed matter physics edited by Ross C. Walker and Andreas W. Goetz |
| title_fullStr | Electronic structure calculations on graphics processing units from quantum chemistry to condensed matter physics edited by Ross C. Walker and Andreas W. Goetz |
| title_full_unstemmed | Electronic structure calculations on graphics processing units from quantum chemistry to condensed matter physics edited by Ross C. Walker and Andreas W. Goetz |
| title_short | Electronic structure calculations on graphics processing units |
| title_sort | electronic structure calculations on graphics processing units from quantum chemistry to condensed matter physics |
| title_sub | from quantum chemistry to condensed matter physics |
| topic | SCIENCE / Chemistry / Physical & Theoretical bisacsh Chemie Mathematische Physik Mathematisches Modell Electronic structure / Computer simulation Electronic structure / Mathematical models Graphics processing units / Programming Mathematical physics Grafikprozessor (DE-588)4582114-8 gnd Dichtefunktionalformalismus (DE-588)4258514-4 gnd Elektronenstruktur (DE-588)4129531-6 gnd |
| topic_facet | SCIENCE / Chemistry / Physical & Theoretical Chemie Mathematische Physik Mathematisches Modell Electronic structure / Computer simulation Electronic structure / Mathematical models Graphics processing units / Programming Mathematical physics Grafikprozessor Dichtefunktionalformalismus Elektronenstruktur Aufsatzsammlung |
| url | https://onlinelibrary.wiley.com/doi/book/10.1002/9781118670712 |
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