Introduction

This introduction presents an overview of the key concepts discussed in the subsequent chapters of this book. The book discusses the atomistic multiscale simulation (AMS) of disordered organic materials for photonics applications. Functional organic materials for applications in photonics are typical disordered semiconductors, which are commonly used in devices as layers. AMS here involves two levels: modeling of the microstructure of the disordered material using molecular dynamics (MD) methods with classical atomistic potentials and modeling the electronic properties of a functional molecule embedded in a supramolecular cluster using molecular quantum-mechanical methods. The book focuses on the three main parts: Quantum Chemistry Methods for Disordered Materials, Classical Molecular Dynamics Methods for Disordered Materials, and Multiscale Strategy and Applications. Classical mechanics lies in the ground of both quantum-chemical and MD methods, and what is even more important, many molecular properties are described in the framework of purely classical concepts.