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Guide Materials Modelling using Density Functional Theory Properties and Predictions

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The structural, mechanical, optical, electrical, and magnetic properties of materials are described within a single unified conceptual framework, rooted in the Schrodinger equation of quantum mechanics, and powered by density functional theory. This book is intended for senior undergraduate and first-year graduate students in materials science, physics, chemistry, and engineering who are approaching for the first time the study of materials at the atomic scale. The inspiring principle of the book is borrowed from one of the slogans of the Perl programming language, 'Easy things should be easy and hard things should be possible'.

Following this philosophy, emphasis is placed on the unifying concepts, and on the frequent use of simple heuristic arguments to build on one's own intuition.

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The presentation style is somewhat cross disciplinary; an attempt is made to seamlessly combine materials science, quantum mechanics, electrodynamics, and numerical analysis, without using a compartmentalized approach. Each chapter is accompanied by an extensive set of references to the original scientific literature and by exercises where all key steps and final results are indicated in order to facilitate learning.

This book can be used either as a complement to the quantum theory of materials, or as a primer in modern techniques of computational materials modelling using density functional theory. His research team specializes in the computational modelling of nanomaterials and the development of methods for electronic structure calculations. Besides his research work, he teaches two undergraduate courses on the quantum theory of materials at the University of Oxford. Show More Table of Contents 1. Computational materials modelling from first principles 2. Many-body Schrodinger equation 3.

Density-functional theory 4. Equilibrium structures of materials: fundamentals 5. Equilibrium structures of materials: calculations vs. Elastic properties of materials 7. Vibrations of molecules and solids 8. Phonons, vibrational spectroscopy, and thermodynamics 9. Band structures and photoelectron spectroscopy Dielectric function and optical spectra See All Customer Reviews. Shop Books. Read an excerpt of this book!

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Download Materials Modelling Using Density Functional Theory: Properties And Predictions

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Materials Modelling using Density Functional Theory: Properties and Predictions

New frontiers for the materials genome initiative Juan J. References Publications referenced by this paper. Computational and experimental investigation of TmAgTe 2 and XYZ 2 compounds , a new group of thermoelectric materials identified by first - principles high - throughput screening. Computational exploration of the binary A 1 B 2 chemical space for thermoelectric performance.

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