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Books > Science & Mathematics > Physics > Quantum physics (quantum mechanics)
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Materials Modelling using Density Functional Theory - Properties and Predictions (Hardcover)
Loot Price: R4,148
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Materials Modelling using Density Functional Theory - Properties and Predictions (Hardcover)
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This book is an introduction to the quantum theory of materials and
first-principles computational materials modelling. It explains how
to use density functional theory as a practical tool for
calculating the properties of materials without using any empirical
parameters. The structural, mechanical, optical, electrical, and
magnetic properties of materials are described within a single
unified conceptual framework, rooted in the Schroedinger 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. 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.
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