Ab initio Calculation Tutorial

For Materials Analysis, Informatics and Design
2. Auflage 2027
ISBN: 978-981-9239-96-2
Verlag: Springer

Buch, Englisch, 331 Seiten, Format (B × H): 155 mm x 235 mm

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.

Zielgruppe

Upper undergraduate

Autoren/Hrsg.

Maezono, Ryo

Fachgebiete

• Technische Wissenschaften Maschinenbau | Werkstoffkunde Technische Mechanik | Werkstoffkunde
• Naturwissenschaften Chemie Chemie Allgemein
• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie

Inhaltsverzeichnis

Part I Grasping the Overall Flow.- Chapter 1 Introduction.- Chapter 2 Setting Up the Working Environment.- Chapter 3 Workflow of Calculations.-Part II Understanding the Theoretical Background.- Chapter 4 Determining Calculation Conditions.- Chapter 5 Key Insights for Understanding Ab initio Analysis.- Part III Advanced Topics.- Chapter 6 Toward Practical Property Evaluation.- Chapter 7 Materials Informatics Based on Structure Search.- Chapter 8 Project Management for Computational Materials Collaboration.

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Über Autor(innen)

Dr. Ryo Maezono (PhD in Applied Physics) is a Professor at the Institute of Science Tokyo, working in the field of Materials and Informatics. He received his BSc (1995) and PhD (2000) in Applied Physics from the University of Tokyo, where he specialized in condensed matter theory and studied the phase diagrams of magnetic oxides. He was a JSPS Research Fellow at the University of Tokyo (1999–2000), working on the magnetic properties of oxides. He then obtained a postdoctoral position at the Cavendish Laboratory, University of Cambridge, as an EPSRC Fellow (2000–2002). In 2001, he moved to the National Institute for Materials Science (NIMS, Japan) as a tenured researcher, where he worked until 2007. In 2007, he joined the Japan Advanced Institute of Science and Technology (JAIST), where he was promoted to Full Professor in 2017 and led a research group until 2025. In 2025, he moved to the Institute of Science Tokyo after receiving an appointment as a management Professor for the newly established Division of Materials and Informatics. Since his postdoctoral period in Cambridge, his research has focused on Diffusion Monte Carlo (DMC) electronic-structure calculations using massively parallel computations. He has published several pioneering DMC studies employing world-leading large-scale parallel simulations to explore the frontier of numerical quantum many-body problems. As an expert in the DMC method, he has delivered lectures on many-body problems at several universities, including Osaka University, Kyushu University, Yokohama National University, and Kanazawa University. In addition, as a computational scientist, he has contributed to education in simulation science, the contents of which have been published in several books (ISBN: 978-9819656455, 978-4627818217, 978-4627170315, 978-9819909186, 978-4627170322).