Multiscale Modeling in Nanophotonics

This book is devoted to atomistic multiscale simulation methods and their use in practical simulations of nanostructured organic materials for photonics applications. The idea of predicting useful properties of various materials on the basis of multiscale simulations has become very popular in recent years. Of special interest are nanostructured materials, which have a hierarchical structure. Among them, organic functional materials are very promising and are considered materials of the future because of their flexibility and versatility. Their functional properties are inherited from the functional molecule that forms the basis of the hierarchical structure. On the other hand, the properties of the functional molecule, in particular its absorption and emission spectra, strongly depend on its interactions with its molecular environment. Therefore, multiscale simulation methods used for predicting properties of organic functional materials should be atomistic; in other words, these should be based on classical or quantum methods that explicitly take into account molecular structure and intermolecular interactions on an atomic level. The main content of the book is devoted to the basics of classical mechanics, quantum chemistry methods for molecular disordered materials, classical methods of molecular simulations of disordered materials, vibronic interactions, and applications (presented as multiscale strategy for atomistic simulation of photonic materials).

Key Features:

• Covers the fundamentals of classical mechanics
• Discusses quantum chemistry and classical methods of molecular simulations of disordered materials
• Presents vibronic interactions in detail
• Useful for a wide variety of students and researchers in nanotechnology and molecular science