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Electronic Structure Calculations on Graphics Processing Units - From Quantum Chemistry to Condensed Matter Physics (Hardcover)
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Electronic Structure Calculations on Graphics Processing Units - From Quantum Chemistry to Condensed Matter Physics (Hardcover)
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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
Moller-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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