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Molecular dynamics simulations are playing an increasingly important role in many areas of science and engineering, from biology and pharmacy to nanoelectronics and structural materials. Recent breakthroughs in methodologies and in first principles-based interatomic potentials significantly increased the range of applicability of MD and the accuracy of its predictions even for new materials not yet fabricated or synthesized. Such predictive power indicates that MD has the potential to play a key role in guiding the design and optimization of new materials with improved properties tailored for specific applications.
The goal of this short course is to provide an introduction to the theory behind MD simulations, describe some of the most exciting recent developments in the field and exemplify its use in various applications. The short course consists of a brief introduction and three lectures.
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|Lecture Number/Topic||Online Lecture||Video||Lecture Notes||Supplemental Material||Suggested Exercises|
|Introduction: molecular dynamics simulations||View Flash||View||Notes (pdf?9e61d3f827942dcd6542a130956da135=1)|
|This short presentation
will describe the idea behind MD simulations and demonstrate its use in
|Lecture 1: the theory behind molecular dynamics||View Flash||View||Notes (pdf?9e61d3f827942dcd6542a130956da135=1)|
|The first lecture will
provide a brief description of classical mechanics and statistical
mechanics necessary to understand the physics and approximations behind
MD and how to correctly...
|Lecture 2: total energy and force calculations||View Flash||View||Notes (pdf?9e61d3f827942dcd6542a130956da135=1)|
|This lecture will describe the various models
used to describe the interactions between atoms in a wide range of
materials including metals, ceramics and soft materials as well as new
|Lecture 3: simulation details and coarse grain approaches||View Flash||View||Notes (pdf?9e61d3f827942dcd6542a130956da135=1)|
presentation will describe simulation techniques to simulate materials
under isothermal and isobaric conditions. We will also describe coarse
grain or mesodynamical approaches...