Electronic Structure Calculations On Graphics Processing Units PDF Download
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Author | : Ross C. Walker |
Publisher | : John Wiley & Sons |
Total Pages | : 372 |
Release | : 2016-04-18 |
Genre | : Science |
ISBN | : 1118661788 |
Download Electronic Structure Calculations on Graphics Processing Units Book in PDF, ePub and Kindle
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.
Author | : Pekka Manninen |
Publisher | : Springer |
Total Pages | : 569 |
Release | : 2013-02-12 |
Genre | : Computers |
ISBN | : 3642368034 |
Download Applied Parallel and Scientific Computing Book in PDF, ePub and Kindle
This volume constitutes the refereed proceedings of the 11th International Conference on Applied Parallel and Scientific Computing, PARA 2012, held in Helsinki, Finland, in June 2012. The 35 revised full papers presented were selected from numerous submissions and are organized in five technical sessions covering the topics of advances in HPC applications, parallel algorithms, performance analyses and optimization, application of parallel computing in industry and engineering, and HPC interval methods. In addition, three of the topical minisymposia are described by a corresponding overview article on the minisymposia topic. In order to cover the state-of-the-art of the field, at the end of the book a set of abstracts describe some of the conference talks not elaborated into full articles.
Author | : Wei Hu |
Publisher | : Frontiers Media SA |
Total Pages | : 116 |
Release | : 2021-09-13 |
Genre | : Science |
ISBN | : 2889713008 |
Download Advances in Density Functional Theory and Beyond for Computational Chemistry Book in PDF, ePub and Kindle
Author | : Andrew Supka |
Publisher | : |
Total Pages | : 104 |
Release | : 2018 |
Genre | : Electronic structure |
ISBN | : |
Download Pre- and Post-processing Tools for Electronic Structure Calculations Book in PDF, ePub and Kindle
Author | : Hoon Ryu |
Publisher | : |
Total Pages | : 0 |
Release | : 2019 |
Genre | : Computers |
ISBN | : |
Download Acceleration of Large-Scale Electronic Structure Simulations with Heterogeneous Parallel Computing Book in PDF, ePub and Kindle
Large-scale electronic structure simulations coupled to an empirical modeling approach are critical as they present a robust way to predict various quantum phenomena in realistically sized nanoscale structures that are hard to be handled with density functional theory. For tight-binding (TB) simulations of electronic structures that normally involve multimillion atomic systems for a direct comparison to experimentally realizable nanoscale materials and devices, we show that graphical processing unit (GPU) devices help in saving computing costs in terms of time and energy consumption. With a short introduction of the major numerical method adopted for TB simulations of electronic structures, this work presents a detailed description for the strategies to drive performance enhancement with GPU devices against traditional clusters of multicore processors. While this work only uses TB electronic structure simulations for benchmark tests, it can be also utilized as a practical guideline to enhance performance of numerical operations that involve large-scale sparse matrices.
Author | : Matt Pharr |
Publisher | : Addison-Wesley Professional |
Total Pages | : 814 |
Release | : 2005 |
Genre | : Computers |
ISBN | : 9780321335593 |
Download GPU Gems 2 Book in PDF, ePub and Kindle
More useful techniques, tips, and tricks for harnessing the power of the new generation of powerful GPUs.
Author | : Srinivas Aluru |
Publisher | : Springer |
Total Pages | : 687 |
Release | : 2008-01-22 |
Genre | : Computers |
ISBN | : 3540772200 |
Download High Performance Computing - HiPC 2007 Book in PDF, ePub and Kindle
This book constitutes the refereed proceedings of the 14th International Conference on High-Performance Computing, HiPC 2007, held in Goa, India, in December 2007. The 53 revised full papers presented together with the abstracts of five keynote talks were carefully reviewed and selected from 253 submissions. The papers are organized in topical sections on a broad range of applications including I/O and FPGAs, and microarchitecture and multiprocessor architecture.
Author | : Delano Pun Chong |
Publisher | : World Scientific |
Total Pages | : 340 |
Release | : 1997-05-14 |
Genre | : Science |
ISBN | : 9814497347 |
Download Recent Advances In Density Functional Methods, Part Ii Book in PDF, ePub and Kindle
Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the computational methodology of DFT.This Part II expands on the methodology and applications of DFT. Some of the chapters report on the latest developments (since the publication of Part I in 1995), while others extend the applications to wider range of molecules and their environments. Together, this and other recent review volumes on DFT show that DFT provides an efficient and accurate alternative to traditional quantum chemical methods. Such demonstration should hopefully stimulate frutiful developments in formal theory, better exchange-correlation functionals, and linear scaling methodology.
Author | : Emil Briggs |
Publisher | : |
Total Pages | : 166 |
Release | : 1995 |
Genre | : |
ISBN | : |
Download Development and Application of Methods for Performing Large Scale Electronic Structure Calculations Book in PDF, ePub and Kindle
Author | : Volodymyr Kindratenko |
Publisher | : Springer |
Total Pages | : 404 |
Release | : 2014-07-03 |
Genre | : Computers |
ISBN | : 3319065483 |
Download Numerical Computations with GPUs Book in PDF, ePub and Kindle
This book brings together research on numerical methods adapted for Graphics Processing Units (GPUs). It explains recent efforts to adapt classic numerical methods, including solution of linear equations and FFT, for massively parallel GPU architectures. This volume consolidates recent research and adaptations, covering widely used methods that are at the core of many scientific and engineering computations. Each chapter is written by authors working on a specific group of methods; these leading experts provide mathematical background, parallel algorithms and implementation details leading to reusable, adaptable and scalable code fragments. This book also serves as a GPU implementation manual for many numerical algorithms, sharing tips on GPUs that can increase application efficiency. The valuable insights into parallelization strategies for GPUs are supplemented by ready-to-use code fragments. Numerical Computations with GPUs targets professionals and researchers working in high performance computing and GPU programming. Advanced-level students focused on computer science and mathematics will also find this book useful as secondary text book or reference.