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Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics Hardback - 2016
by John Wiley & Sons
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Details
- Title Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics
- Author John Wiley & Sons
- Binding Hardback
- Condition New
- Pages 368
- Volumes 1
- Language ENG
- Publisher Wiley
- Publication date 2016
- Illustrated Yes
- Features Bibliography, Glossary, Illustrated, Index
- Bookseller's Inventory # 9781118661789
- ISBN 9781118661789 / 1118661788
- Weight 1.6 lbs (0.73 kg)
- Dimensions 6.8 x 9.7 x 0.9 in (17.27 x 24.64 x 2.29 cm)
- Category Science
- Library of Congress subjects Mathematical physics, Electronic structure - Mathematical models
- Library of Congress Catalogue Number 2015036863
- Dewey Decimal Code 621.399
- Quantity available 100
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From the rear cover
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 Mller-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.
