Materials Modelling using Density Functional Theory: - download pdf or read online

By Feliciano Giustino

ISBN-10: 0199662436

ISBN-13: 9780199662432

ISBN-10: 0199662444

ISBN-13: 9780199662449

This e-book is an advent to the quantum thought of fabrics and first-principles computational fabrics modelling. It explains tips to use density useful conception as a realistic instrument for calculating the homes of fabrics with out utilizing any empirical parameters. The structural, mechanical, optical, electric, and magnetic houses of fabrics are defined inside of a unmarried unified conceptual framework, rooted within the Schrödinger equation of quantum
mechanics, and powered by means of density practical theory.

This booklet is meant for senior undergraduate and first-year graduate scholars in fabrics technological know-how, physics, chemistry, and engineering who're impending for the 1st time the learn of fabrics on the atomic scale. The inspiring precept of the e-book is borrowed from one of many slogans of the Perl programming language, 'Easy issues may be effortless and tough issues can be possible'. Following this philosophy, emphasis is put on the unifying suggestions, and at the common use of simple
heuristic arguments to construct on one's personal instinct. The presentation sort is a bit of go disciplinary; an try out is made to seamlessly mix fabrics technological know-how, quantum mechanics, electrodynamics, and numerical research, with out utilizing a compartmentalized procedure. each one bankruptcy is followed by
an large set of references to the unique clinical literature and by means of routines the place all key steps and outcome are indicated so as to facilitate studying. This ebook can be utilized both as a supplement to the quantum concept of fabrics, or as a primer in smooth innovations of computational fabrics modelling utilizing density sensible theory.

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Materials Modelling using Density Functional Theory: Properties and Predictions by Feliciano Giustino

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