Ab initio calculation tutorial : for materials analysis, informatics and design

著者

    • Maezono, Ryo

書誌事項

Ab initio calculation tutorial : for materials analysis, informatics and design

Ryo Maezono

Springer, c2023

大学図書館所蔵 件 / 全2件

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注記

Includes bibliographical references

内容説明・目次

内容説明

This textbook covers the framework of first-principles analysis applied to materials using density functional theory (DFT). It provides a set of hands-on tutorials using the Quantum ESPRESSO package, an open-source software for DFT. The tutorials are well chosen, designed for maximum effectiveness while requiring a minimum of the reader's time, and the book describes how the essential components are combined to create the practical applications based on the idea of modeling practical problems of materials. The book carefully explains how to prepare the platform to run the tutorials assisted by free software. This textbook is useful for students in experimental laboratories, for industrial researchers, and for those not majoring in theoretical studies but learning individually.

目次

I Tracing the whole picture first 1 Introduction 2 Preparing tutorial environments 3 Sequence of computational procedure II Toward understanding theoretical background 4 Determining computational conditions 5 Points to understand in background theories III Advanced topics 6 Toward practical applications 7 Materials Informatics based on structural search 8 Tips in project management 9 Appendix A: Short course of Linux command operation 10 Appendix B: Supplementals to the tutorial 11 Appendix C: Band theory 12 Appendix D:A brief explanation of DFT+U 13 Appendix E: Appendix for data scientific topics

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