Lectures on Molecular Dynamics Modeling of Materials
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.