Ab initio Calculation Tutorial For Materials Analysis, Informatics and Design

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 w...

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Bibliographic Details
Main Author: Maezono, Ryo
Format: eBook
Language:English
Published: Singapore Springer Nature Singapore 2023, 2023
Edition:1st ed. 2023
Subjects:
Online Access:
Collection: Springer eBooks 2005- - Collection details see MPG.ReNa
Description
Summary: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
Physical Description:XVII, 277 p. 51 illus., 30 illus. in color online resource
ISBN:9789819909193