Bagaturyants A. Multiscale Modeling in Nanophotonics Materials...Simulation 2018 torrent

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This book is devoted to Atomistic Multiscale Simulation (AMS) of disordered (amorphous) organic materials for photonics applications. AMS here involves two levels: (i) modeling of the microstructure of the disordered (amorphous) material (layer) using molecular dynamics (MD) methods with classical atomistic potentials and (ii) modeling the electronic properties of a functional molecule embedded in a supramolecular cluster (including its neighboring molecules) using molecular quantum-mechanical methods. The book contains three main parts: (I) Quantum Chemistry Methods for Disordered (Organic) Materials, (II) Classical Molecular Dynamics Methods for Disordered (Amorphous) Materials, and (III) Multiscale Strategy and Applications. The main content is preceded by a concise exposition of basics of classical mechanics in a separate chapter. Classical mechanics lies in the ground of both quantum-chemical and MD methods, and what is even more important, many molecular properties (structural, vibrational, and others) are described in the framework of purely classical concepts. The book is an intermediate between a monograph and a textbook for advanced PhD students.
Список заголовков: Introduction, Basics of Classical Mechanics, Quantum Chemistry Methods for Molecular Disordered Materials, Classical Methods of Molecular Simulations of Disordered Materials, Vibronic Interactions, Atomistic Simulation of Hierarchical Nanostructured Materials for Optical Chemical Sensing