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Ab initio Calculation Tutorial de Ryo Maezono

Ab initio Calculation Tutorial

Autor Ryo Maezono
en Limba Engleză Hardback – 17 mai 2023
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 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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Specificații

ISBN-13: 9789819909186
ISBN-10: 981990918X
Pagini: 300
Ilustrații: XVII, 277 p. 51 illus., 30 illus. in color.
Dimensiuni: 160 x 241 x 22 mm
Greutate: 0.57 kg
Ediția:2023
Editura: Springer
Locul publicării:Singapore, Singapore

Cuprins

Introduction.- Preparing tutorial environments.- Sequence of computational procedure.- Determining computational conditions.- Points to understand in background theories.

 

Notă biografică

Dr. Ryo Maezono (PhD/Applied Physics) is a Professor at Science Tokyo, working on Materials and Informatics. He got his BSc (1995) and PhD (2000) in Applied Physics at Tokyo University, majoring condensed matter theory working on the phase diagrams of magnetic oxides. He was a JSPS fellow (Tokyo University/1999-2000), working on the magnetic properties of oxides. He got a postdoctoral position at Cavendish Laboratory, Cambridge University (EPSRC fellow/2000-2002), and moved to NIMS (National Institute of Materials Science, Japan), as a tenure researcher (2001-2007). In 2007, he moved to JAIST and had organized a research group as a full Professor until 2025. From 2025, he moved to Science Tokyo as a management Professor in the division of Materials and Informatics. Since his postdoc in Cambridge, he has worked on Diffusion Monte Carlo (DMC) electronic structure calculations using massive parallel computations. He has published several DMC works using world top class huge parallel calculations, exploring cutting-edge of numerical quantum many-body problem. As an expert of DMC method, he has given several lectures on many-body problems at Osaka University, Kyushu University, Yokohama National University Kanazawa University etc., outside of JAIST. As a computer scientist, he has contributed also to the education of simulation science, which contents are published in his books (ISBN:978-4627818217, 978-4627170315, 978-9819909186, 978-4627170322). As a researcher of computational materials science, he leads several industrial collaborations with companies (Toyota-Motor/Sumitomo-Mining/Shin-Etsu Chemicals/Asahi grass Inc./Denso Inc./Morita Chemical Inc.), as well as those with experimental synthesis community in inorganic Chemistry.

Textul de pe ultima copertă

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 software. This textbook is useful for students in experimental laboratories, for industrial researchers, and for those not majoring in theoretical studies but learning individually.

Caracteristici

Describes carefully how to set up personal computers and build environments Clarifies theories in practical terms Explains how research projects can be carried out with supercomputers