Ab initio Calculation Tutorial

Beschreibung

This textbook provides a practical introduction to first-principles materials analysis based on density functional theory (DFT). It features hands-on tutorials using the Quantum ESPRESSO package, a widely used open-source software suite for DFT calculations. The tutorials are carefully designed to maximize learning efficiency while minimizing the time required from the reader. The book explains how the essential components of first-principles calculations can be combined to model and analyze practical materials problems, and provides step-by-step guidance on setting up a computational environment using freely available software. The first edition presented a tutorial environment built on the inexpensive Raspberry Pi platform. In this second edition, the instructions have been revised to support the more widely used macOS and Windows environments. The section on preparing crystal structures has also been updated with the use of generative AI tools in mind. In addition, the English text has been thoroughly revised to improve clarity and readability. The book is intended for students in experimental laboratories, industrial researchers, and readers who wish to learn computational materials science independently. It offers an accessible entry point to first-principles materials simulations for readers from diverse scientific backgrounds.

This textbook provides a practical introduction to first-principles materials analysis based on density functional theory (DFT). It features hands-on tutorials using the Quantum ESPRESSO package, a widely used open-source software suite for DFT calculations. The tutorials are carefully designed to maximize learning efficiency while minimizing the time required from the reader. The book explains how the essential components of first-principles calculations can be combined to model and analyze practical materials problems, and provides step-by-step guidance on setting up a computational environment using freely available software. The first edition presented a tutorial environment built on the inexpensive Raspberry Pi platform. In this second edition, the instructions have been revised to support the more widely used macOS and Windows environments. The section on preparing crystal structures has also been updated with the use of generative AI tools in mind. In addition, the English text has been thoroughly revised to improve clarity and readability. The book is intended for students in experimental laboratories, industrial researchers, and readers who wish to learn computational materials science independently. It offers an accessible entry point to first-principles materials simulations for readers from diverse scientific backgrounds.

Autor*in

Ryo Maezono

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Ab Initio Calculation Materials Informatics Linux Supercomputing Science

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