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Book Synopsis

This reference text demonstrates how molecular dynamics can be used in practice to achieve a precise understanding of structural properties for systems devoid of any order beyond the first interatomic distances. The reader will learn the basic principles underlying molecular dynamics with a special emphasis on first-principles methodology. A roadmap of correct and efficient use is also provided using clear examples. The book concludes with a set of results that exemplify the level of accuracy and information inherent in (first-principles) molecular dynamics methodology when applied to amorphous and glassy materials. While the majority of systems studied are disordered chalcogenides, the ideas, concepts and methodologies involved are easily applicable to any system, providing a universal manual well-adapted to a wide range of practitioners, from graduate students to experienced researchers.


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The Structure of Amorphous Materials using

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    A Hardback by Dr Carlo Massobrio

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      Book details

      Publisher Institute of Physics Publishing
      Published 11/28/2022 12:00:00 AM
      ISBN-13 9780750324342
      978-0750324342
      ISBN-10 0750324341

      Description

      Book Synopsis

      This reference text demonstrates how molecular dynamics can be used in practice to achieve a precise understanding of structural properties for systems devoid of any order beyond the first interatomic distances. The reader will learn the basic principles underlying molecular dynamics with a special emphasis on first-principles methodology. A roadmap of correct and efficient use is also provided using clear examples. The book concludes with a set of results that exemplify the level of accuracy and information inherent in (first-principles) molecular dynamics methodology when applied to amorphous and glassy materials. While the majority of systems studied are disordered chalcogenides, the ideas, concepts and methodologies involved are easily applicable to any system, providing a universal manual well-adapted to a wide range of practitioners, from graduate students to experienced researchers.


      Key Features:


      • Describes the str

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