Ab Initio Calculation Tutorial: For Materials Analysis, Informatics and Design - Rilegato

Maezono, Ryo

Rilegato

ISBN 10: 981990918X ISBN 13: 9789819909186

Casa editrice: Springer Nature, 2023

Riassunto

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.

Su questo libro

Informazioni sull?autore

Ryo Maezono is a full professor at the Japan Advanced Institute of Science and Technology (JAIST), School of Information Science, working in the area of simulation science research. He received his B.Sc. (1995) and Ph.D. (2000) in applied physics at The University of Tokyo, focusing on condensed matter theory in relation to phase diagrams of magnetic oxides. He was a fellow of the Japan Society for the Promotion of Science (JSPS) at The University of Tokyo), working on the magnetic properties of oxides. He obtained a postdoctoral position at Cavendish Laboratory, Cambridge University (EPSRC fellow 2000–2002), and moved to the National Institute for Materials Science (NIMS), Japan, as a tenured researcher (2001–2007). In 2007, he moved to JAIST and is now a tenured faculty member there. Since completing his postdoc in Cambridge, he has worked on diffusion Monte Carlo (DMC) electronic structure calculations using massive parallel computations.

Dalla quarta di copertina

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.

Dettagli dell'edizione

• Editore: Springer Nature
• Data di pubblicazione: 2023
• Lingua: Inglese
• ISBN 10: 981990918X
• ISBN 13: 9789819909186
• Rilegatura: Copertina rigida
• Numero di pagine: 300
• Contatto del produttore: Springer Nature Customer Service Center GmbH; ProductSafety@springernature.com; ; Europaplatz 3,69115 Heidelberg, Germany; Heidelberg; 69115; Germania