Electronic Structure Calculations on Graphics Processing Units is popular PDF and ePub book, written by Ross C. Walker in 2016-04-18, it is a fantastic choice for those who relish reading online the Science genre. Let's immerse ourselves in this engaging Science book by exploring the summary and details provided below. Remember, Electronic Structure Calculations on Graphics Processing Units can be Read Online from any device for your convenience.
Electronic Structure Calculations on Graphics Processing Units Book PDF Summary
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 Møller-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.
Detail Book of Electronic Structure Calculations on Graphics Processing Units PDF
- Author : Ross C. Walker
- Release : 18 April 2016
- Publisher : John Wiley & Sons
- ISBN : 9781118661789
- Genre : Science
- Total Page : 372 pages
- Language : English
- PDF File Size : 11,8 Mb
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