Molecular Dynamics: from basic techniques to applications (A Molecular Dynamics Primer)

摘要

It is now 50 years since the first papers describing the use of Molecular Dynamics (MD) were published by Alder and Wainright, and since then, together with Monte Carlo (MC) techniques, MD has become an essential tool in the theoretical study of materials properties at finite temperatures. In its early days, MD was used in combination with simple yet general models, such as hard spheres or Lennard-Jones models of liquids, systems which, though simple, were nevertheless not amenable to an analytical statistical mechanical treatment. Nowadays, however, MD is most frequently used in combination with rather sophisticated models, ranging all the way between empirical force fields to first-principles methods, with the aim of describing as accurately as possible any given material. From a computational aid in statistical mechanics and many-body physics, MD has evolved to become a widely used tool in physical chemistry, condensed matter physics, biology, geology and materials science. The aim of this course is to describe the basic algorithms of MD, and to provide attendees with the necessary theoretical background in order to enable them to use MD simulations in their research work. Also, examples of the use of MD in different scientific disciplines will be provided, with the aim of illustrating the the many possibilities and the wide spread use of MD simulation techniques in scientific research today.