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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.
Amorphous materials via atomic-scale modeling
Molecular dynamics to describe (amorphous) materials
A practical roadmap for FPMD on amorphous materials
Cases treated via classical molecular dynamics
The atomic structure of disordered networks
The effect of pressure on the structure of glassy GeSe2 and GeSe4
Structural changes with composition in GexSe1−x glassy chalcogenides
Moving ahead, better and bigger: GeS2, GeSe9 and GeSe4 vs GeS4
Accounting for dispersion forces: glassy GeTe4 and related examples
Ternary systems for applications: meeting the challenge
Past, present and future