Molecular Electronics

Molecular Electronics

First Principles and Model Approaches

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This book deals with the application and the development of computational tools to the study of electronic transport properties of molecular junctions. These are the prototypes for applications in molecular electronic devices. We present state-of-the-art theoretical approaches, namely, first-principles calculations based on density functional theory (DFT) and electronic transport within the non-equilibrium Green's functions (NEGF) formalism. In addition, we combine the first methodology with model Hamiltonians and the density matrix formalism. We then apply the presented theoretical framework ...