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
- DOI https://doi.org/10.1007/978-981-13-9802-5
- Copyright Information Springer Nature Singapore Pte Ltd. 2019
- Publisher Name Springer, Singapore
- eBook Packages Computer Science
- Print ISBN 978-981-13-9801-8
- Online ISBN 978-981-13-9802-5
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