Overview
Describes advanced and practical techniques for performance optimization in high parallelization
Features applications around material science
Includes many exercises to help readers gain a better understanding
Access this book
Tax calculation will be finalised at checkout
Other ways to access
Table of contents (6 chapters)
Keywords
About this book
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.
Editors and Affiliations
About the editor
Bibliographic Information
Book Title: The Art of High Performance Computing for Computational Science, Vol. 2
Book Subtitle: Advanced Techniques and Examples for Materials Science
Editors: Masaaki Geshi
DOI: https://doi.org/10.1007/978-981-13-9802-5
Publisher: Springer Singapore
eBook Packages: Computer Science, Computer Science (R0)
Copyright Information: Springer Nature Singapore Pte Ltd. 2019
Hardcover ISBN: 978-981-13-9801-8Published: 15 October 2019
Softcover ISBN: 978-981-13-9804-9Published: 15 October 2020
eBook ISBN: 978-981-13-9802-5Published: 01 October 2019
Edition Number: 1
Number of Pages: IX, 206
Number of Illustrations: 92 b/w illustrations, 7 illustrations in colour
Topics: Programming Techniques, Computer Applications in Chemistry, Simulation and Modeling