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The Art of High Performance Computing for Computational Science, Vol. 2 - Advanced Techniques and Examples for Materials Science (Paperback, 1st ed. 2019)
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The Art of High Performance Computing for Computational Science, Vol. 2 - Advanced Techniques and Examples for Materials Science (Paperback, 1st ed. 2019)
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This book presents advanced and practical techniques for
performance optimization for highly parallel processing. Featuring
various parallelization techniques in material science, it is a
valuable resource for anyone developing software codes for
computational sciences such as physics, chemistry, biology, earth
sciences, space science, weather, disaster prevention and
manufacturing, as well as for anyone using those software
codes.Chapter 1 outlines supercomputers and includes a brief
explanation of the history of hardware. Chapter 2 presents
procedures for performance evaluation, while Chapter 3 describes
the set of tuned applications in materials science, nanoscience and
nanotechnology, earth science and engineering on the K computer.
Introducing the order-N method, based on density functional theory
(DFT) calculation, Chapter 4 explains how to extend the
applicability of DFT to large-scale systems by reducing the
computational complexity. Chapter 5 discusses acceleration and
parallelization in classical molecular dynamics simulations, and
lastly, Chapter 6 explains techniques for large-scale quantum
chemical calculations, including the order-N method. This is the
second of the two volumes that grew out of a series of lectures in
the K computer project in Japan. The first volume addresses more
basic techniques, and this second volume focuses on advanced and
concrete techniques.
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