Computer Algebra and Materials Physics A Practical Guidebook to Group Theoretical Computations in Materials Science /

• Main Author: Kikuchi, Akihito (Author, http://id.loc.gov/vocabulary/relators/aut)
• Corporate Author: SpringerLink (Online service)
• Format: Electronic eBook
• Language: English
• Published: Cham : Springer International Publishing : Imprint: Springer, 2018.
• Edition: 1st ed. 2018.
• Series: Springer Series in Materials Science, 272
• Subjects: Materials science.; Mathematical physics.; Engineering-Materials.; Chemistry, Physical and theoretical.; Atoms.; Physics.; Solid state physics.; Characterization and Evaluation of Materials.; Theoretical, Mathematical and Computational Physics.; Materials Engineering.; Theoretical and Computational Chemistry.; Atomic, Molecular, Optical and Plasma Physics.; Solid State Physics.

This book is intended as an introductory lecture in material physics, in which the modern computational group theory and the electronic structure calculation are in collaboration. The first part explains how to use computer algebra for applications in solid-state simulation, based on the GAP compute...

Table of Contents:

• Dedication
• Preface
• Introduction
• Computation of Group Theoretical Properties Using "GAP"
• Some Preliminaries
• Application 1: Identification of Wave Functions to Irreducible Representations
• Application 2: A Systematic Way of the Material Designing
• Technical Details
• Symmetry in C60
• Analysis of Vibrational Mode in C60
• Final Remarks
• Appendices A-J.