Atomistic Simulations: An Introduction

Abstract

Atomistic simulations are recognized worldwide as an important tool for deepening our understanding of the physics, chemistry, and mechanics of materials. Formidable efforts are being made in the theoretical, modeling, and computational approaches to extend their validity to the complex systems and processes relevant to current technologies as well as to enhance their predictive power. This section reports on recent developments which address the problems of system-size and time scales that are especially critical for ab initio atomistic simulations. In particular, three chapters are devoted to the remarkable advances recently achieved in enhanced sampling methods that are paving the way to the study of the dynamics of complicated transformations and chemical reactions in condensed-matter systems.