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: | , |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Chichester, West Sussex
Wiley
2016
|
| Schlagworte: | |
| Online-Zugang: | Cover image |
| 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: | xxviii, 334 Seiten Illustrationen, Diagramme |
| ISBN: | 9781118661789 |
Internformat
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| 245 | 1 | 0 | |a Electronic structure calculations on graphics processing units |b from quantum chemistry to condensed matter physics |c editors, Ross C. Walker, San Diego Supercomputer Center and Department of Chemistry and Biochemistry, University of California, San Diego, USA and Andreas W. Götz, San Diego Supercomputer Center, University of California, San Diego, USA |
| 264 | 1 | |a Chichester, West Sussex |b Wiley |c 2016 | |
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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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| 650 | 4 | |a Graphics processing units |x Programming | |
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Datensatz im Suchindex
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| discipline | Physik Elektrotechnik / Elektronik / Nachrichtentechnik |
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| spelling | Walker, Ross C. (DE-588)1105054780 edt Electronic structure calculations on graphics processing units from quantum chemistry to condensed matter physics editors, Ross C. Walker, San Diego Supercomputer Center and Department of Chemistry and Biochemistry, University of California, San Diego, USA and Andreas W. Götz, San Diego Supercomputer Center, University of California, San Diego, USA Chichester, West Sussex Wiley 2016 xxviii, 334 Seiten Illustrationen, Diagramme txt rdacontent n rdamedia nc rdacarrier "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 SCIENCE / Chemistry / Physical & Theoretical Grafikprozessor (DE-588)4582114-8 gnd rswk-swf Elektronenstruktur (DE-588)4129531-6 gnd rswk-swf Dichtefunktionalformalismus (DE-588)4258514-4 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 Götz, Andreas W. 1977- (DE-588)130656607 edt http://catalogimages.wiley.com/images/db/jimages/9781118661789.jpg Cover image |
| 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 SCIENCE / Chemistry / Physical & Theoretical Grafikprozessor (DE-588)4582114-8 gnd Elektronenstruktur (DE-588)4129531-6 gnd Dichtefunktionalformalismus (DE-588)4258514-4 gnd |
| subject_GND | (DE-588)4582114-8 (DE-588)4129531-6 (DE-588)4258514-4 (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 editors, Ross C. Walker, San Diego Supercomputer Center and Department of Chemistry and Biochemistry, University of California, San Diego, USA and Andreas W. Götz, San Diego Supercomputer Center, University of California, San Diego, USA |
| title_fullStr | Electronic structure calculations on graphics processing units from quantum chemistry to condensed matter physics editors, Ross C. Walker, San Diego Supercomputer Center and Department of Chemistry and Biochemistry, University of California, San Diego, USA and Andreas W. Götz, San Diego Supercomputer Center, University of California, San Diego, USA |
| title_full_unstemmed | Electronic structure calculations on graphics processing units from quantum chemistry to condensed matter physics editors, Ross C. Walker, San Diego Supercomputer Center and Department of Chemistry and Biochemistry, University of California, San Diego, USA and Andreas W. Götz, San Diego Supercomputer Center, University of California, San Diego, USA |
| 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 SCIENCE / Chemistry / Physical & Theoretical Grafikprozessor (DE-588)4582114-8 gnd Elektronenstruktur (DE-588)4129531-6 gnd Dichtefunktionalformalismus (DE-588)4258514-4 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 Elektronenstruktur Dichtefunktionalformalismus Aufsatzsammlung |
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