Ab initio Calculation Tutorial [E-Book] : For Materials Analysis, Informatics and Design / by Ryo Maezono.
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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Full text |
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Personal Name(s): | Maezono, Ryo, author |
Edition: |
1st edition 2023. |
Imprint: |
Singapore :
Springer,
2023
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Physical Description: |
XVII, 277 pages 51 illustrations, 30 illustrations in color (online resource) |
Note: |
englisch |
ISBN: |
9789819909193 |
DOI: |
10.1007/978-981-99-0919-3 |
Subject (LOC): |
- Introduction
- Preparing tutorial environments
- Sequence of computational procedure
- Determining computational conditions
- Points to understand in background theories. .