By Ross C. Walker,Andreas W. Goetz
Electronic constitution Calculations on images Processing devices: From Quantum Chemistry to Condensed subject Physics offers an outline of computing on images processing devices (GPUs), a short creation to GPU programming, and the most recent examples of code advancements and functions for the main favourite digital constitution methods.
The publication covers all generic foundation units together with localized Gaussian and Slater variety foundation capabilities, aircraft waves, wavelets and real-space grid-based methods.
The chapters disclose info at the calculation of two-electron integrals, exchange-correlation quadrature, Fock matrix formation, resolution of the self-consistent box equations, calculation of nuclear gradients to acquire forces, and strategies to regard excited states inside of DFT. different chapters concentrate on semiempirical and correlated wave functionality tools together with density outfitted moment order Møller-Plesset perturbation idea and either iterative and perturbative unmarried- and multireference coupled cluster methods.
Electronic constitution Calculations on snap shots Processing devices: From Quantum Chemistry to Condensed topic Physics offers an available assessment of the sector for graduate scholars and senior researchers of theoretical and computational chemistry, condensed topic physics and fabrics technology, in addition to software program builders trying to find an access element into the area of GPU and hybrid GPU/CPU programming for digital constitution calculations.
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Additional resources for 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 by Ross C. Walker,Andreas W. Goetz