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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| Format: | eBook |
| Language: | English |
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Singapore
Springer Nature Singapore
2023, 2023
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| Edition: | 1st ed. 2023 |
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| Online Access: | |
| Collection: | Springer eBooks 2005- - Collection details see MPG.ReNa |
Table of Contents:
- Introduction
- Preparing tutorial environments
- Sequence of computational procedure
- Determining computational conditions
- Points to understand in background theories.