Structure and Dynamics of Many-Particle Systems: Big Data Sets and Data Analysis

Abstract

In this chapter it is underlined that the structure and dynamics of many-particle systems determine essentially the properties of the systems in solid state physics, materials science and nano-technology. The fundamental description of such systems is based on atoms or molecules that interact with each other. The physical background is discussed in detail. In particular, it is argued that the characteristic features and properties of such systems are already reflected by relatively small parts consisting of 10²–10⁷ particles. It is outlined that for all the systems used in solid state physics etc. no reliable analytical models exist and we have to recourse to numerical methods. The procedure is to solve Newton’s equations of motion numerically using the interaction potential as input, and these fundamental equations of motion are expressed by coupled differential equations (molecular dynamics). The essential features of the molecular dynamics method have been discussed. The basic information is very large and we get in such investigations “big data sets”, and this information is normally used for data analysis. For the production of the big data sets and their analysis sufficiently large and fast computers are necessary. Does nature also produce big data sets for its operations? This question is discussed critically.