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010 a| 2015047397;

020 a| 9781118670699 (ePub);

020 a| 9781118670705 (Adobe PDF);

020 z| 9781118661789 (hardback);

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245 00 a| Electronic structure calculations on graphics processing unitsh| [electronic resource] :b| from quantum chemistry to condensed matter physics /c| edited by Ross C. Walker and Andreas W. Goetz.;

260 a| Chichester, West Sussex, United Kingdom :b| John Wiley & Sons Inc.,c| 2015.;

300 a| 1 online resource.;

504 a| Includes bibliographical references and index.;

506 a| Available only to authorized users.;

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"--c| Provided by publisher.;

538 a| Mode of access: World Wide Web;

588 a| Description based on print version record and CIP data provided by publisher.;

650 0 a| Electronic structurex| Computer simulation.=| ^A50943;

650 0 a| Electronic structurex| Mathematical models.=| ^A50943;

650 0 a| Graphics processing unitsx| Programming.=| ^A1304921;

650 0 a| Mathematical physics.=| ^A15920;

650 7 a| SCIENCE / Chemistry / Physical & Theoretical.2| bisacsh;

655 0 a| Electronic books.=| ^A491897;

700 1 a| Walker, Ross C.?| UNAUTHORIZED;

700 1 a| Goetz, Andreas W.?| UNAUTHORIZED;

776 08 i| Print version:t| Electronic structure calculations on graphics processing unitsd| Chichester, West Sussex, United Kingdom : John Wiley & Sons Inc., 2015z| 9781118661789w| (DLC) 2015036863;

856 40 z| Full text available from Ebook Central - Academic Completeu| https://ebookcentral.proquest.com/lib/eastcarolina/detail.action?docID=4454997;

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Electronic structure calculations on graphics processing units from quantum chemistry to condensed matter physics / edited by Ross C. Walker and Andreas W. Goetz.

Other author	Walker, Ross C.
Other author	Goetz, Andreas W.
Format	Electronic
Publication Info	Chichester, West Sussex, United Kingdom : John Wiley & Sons Inc., 2015.
Description	1 online resource.
Supplemental Content	Full text available from Ebook Central - Academic Complete
Subjects	Electronic structure--Computer simulation. Electronic structure--Mathematical models. Graphics processing units--Programming. Mathematical physics.

Abstract	"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"-- Provided by publisher.
Bibliography note	Includes bibliographical references and index.
Access restriction	Available only to authorized users.
Technical details	Mode of access: World Wide Web
Source of description	Description based on print version record and CIP data provided by publisher.
Issued in other form	Print version: Electronic structure calculations on graphics processing units Chichester, West Sussex, United Kingdom : John Wiley & Sons Inc., 2015 9781118661789
Genre/form	Electronic books.
LCCN	2015047397
ISBN	9781118670699 (ePub)
ISBN	9781118670705 (Adobe PDF)

Electronic structure calculations on graphics processing units from quantum chemistry to condensed matter physics / edited by Ross C. Walker and Andreas W. Goetz.

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