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Record Nr. |
UNINA9910726296303321 |
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Autore |
Maezono Ryo |
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Titolo |
Ab initio Calculation Tutorial : For Materials Analysis, Informatics and Design / / by Ryo Maezono |
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Pubbl/distr/stampa |
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Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 |
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ISBN |
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Edizione |
[1st ed. 2023.] |
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Descrizione fisica |
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1 online resource (285 pages) |
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Disciplina |
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Soggetti |
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Density functionals |
Materials science - Data processing |
Electronic structure |
Quantum chemistry - Computer programs |
Materials |
Chemistry |
Computer simulation |
Density Functional Theory |
Electronic Structure Calculations |
Computational Materials Science |
Computational Design Of Materials |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Nota di contenuto |
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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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Sommario/riassunto |
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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 |
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software. This textbook is useful for students in experimental laboratories, for industrial researchers, and for those not majoring in theoretical studies but learning individually. |
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