Electronic structure calculations on graphics processing - download pdf or read online

By Ross C. Walker, Andreas W. Goetz

ISBN-10: 1118670701

ISBN-13: 9781118670705

ISBN-10: 111867071X

ISBN-13: 9781118670712

"Electronic constitution Calculations on pix Processing devices: From Quantum Chemistry to Condensed subject Physics offers an summary of computing on photographs processing devices (GPUs), a short advent to GPU programming, and the newest examples of code advancements and purposes for the main wide-spread digital constitution tools. The publication covers all primary foundation units together with localized Gaussian Read more...

summary: "Electronic constitution Calculations on photos Processing devices: From Quantum Chemistry to Condensed subject Physics presents an outline of computing on photographs processing devices (GPUs), a quick advent to GPU programming, and the most recent examples of code advancements and functions for the main prevalent digital constitution equipment. The ebook covers all familiar foundation units together with localized Gaussian and Slater style foundation features, airplane waves, wavelets and real-space grid-based ways. The chapters reveal info at the calculation of two-electron integrals, exchange-correlation quadrature, Fock matrix formation, answer of the self-consistent box equations, calculation of nuclear gradients to procure forces, and strategies to regard excited states inside of DFT. different chapters concentrate on semiempirical and correlated wave functionality equipment together with density geared up moment order Moshlasser-Plesset perturbation thought and either iterative and perturbative unmarried- and multireference coupled cluster equipment. digital constitution Calculations on pictures Processing devices: From Quantum Chemistry to Condensed subject Physics provides an obtainable evaluation of the sphere for graduate scholars and senior researchers of theoretical and computational chemistry, condensed topic physics and fabrics technological know-how, in addition to software program builders searching for an access aspect into the world of GPU and hybrid GPU/CPU programming for digital constitution calculations"

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Html (accessed 7 August 2014). 5. Garg, R. Exploring the Floating Point Performance of Modern ARM Chips. com / show/6971/exploring-the-floating-point-performance-of-modernarm-processors (accessed 12 May 2014). 6. H. (1964) Burroughs D825, Ballistic Research Laboratories, Aberdeen Proving Ground, Maryland. 7. , and Domingo, L. (1984) Parallelism in quantumchemistry – Hydrogen-bond study in DNA-base pairs as an example. International Journal of Quantum Chemistry, 18, 601–618. 8. H. (1987) Computational chemistry on the FPS-X64 scientific computers.

6 ns/day achievable from running on two Intel Xeon E5-2670 CPUs (16 CPU cores), and the benefit of using GPUs to run Amber becomes obvious. A single GeForce GTX Titan Black (a gaming card that retails at around $1000) obtains over 42 ns/day and is thus capable of over 7× the performance of a single (16 cores) CPU node. In addition to raw performance, there are also cost efficiency considerations for running Amber 14 on GPU(s), which can be demonstrated using the same FactorIX benchmark. The cost differential – considering for now just the acquisition costs and ignoring the running costs – between a high-end GPU workstation and the equivalent CPU-only cluster required to obtain the same performance is a factor of approximately 45×.

This section showcases two GPU applications, in wildly different fields, not included in the later chapters of this book, providing additional motivation for parallelizing code on GPUs. The first to be discussed is the classical molecular dynamics (MD) software package Amber, and the second is the rendering and video-editing package Adobe Premiere(R) Pro Creative Cloud (CC). 1 Amber Amber [27] is a software suite for molecular dynamics (MD) simulations for biomolecules, which can be used to study how biomolecules behave in solution and in cell membranes.

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


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