Ab initio Calculation Tutorial

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.

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

Auteur
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.

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