AB initio calculation tutorial : for materials analysis, informatics and design / Ryo Maezono.
Maezono, Ryo, author.
2023
TA405
Available Online

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Title AB initio calculation tutorial : for materials analysis, informatics and design / Ryo Maezono.
Author Maezono, Ryo, author.
ISBN 9789819909193 (electronic bk.)
9819909198 (electronic bk.)
981990918X
9789819909186
DOI https://doi.org/10.1007/978-981-99-0919-3
Publication Details Singapore : Springer, 2023.
Language English
Description 1 online resource (xvii, 277 pages) : illustrations (black and white, and colour).
Item Number 10.1007/978-981-99-0919-3 doi
Call Number TA405
Dewey Decimal Classification 620.1/12
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 readers 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.
Bibliography, etc. Note Includes bibliographical references.
Access Note Access limited to authorized users.
Source of Description Description based on print version record.
Available in Other Form Print version: 9789819909186
Linked Resources Online Access
Record Appears in Online Resources > Ebooks
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Introduction
Preparing tutorial environments
Sequence of computational procedure
Determining computational conditions
Points to understand in background theories. .

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