Titlebook: Introducing Molecular Electronics; Gianaurelio Cuniberti,Klaus Richter,Giorgos Fagas Book 2005 Springer-Verlag Berlin Heidelberg 2005 Mole

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Foundations of Molecular Electronics – Charge Transport in Molecular Conduction Junctionsnding between two electrodes. These junctions combine the fundamental process of intramolecular electron transfer with the mixing of molecular and continuum levels at the electrodes and the nonequilibrium process of voltage-driven currents. Much of this book is devoted to the complicated but signifi

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Ab-initio Non-Equilibrium Green’s Function Formalism for Calculating Electron Transport in Molecularling of current-voltage characteristics of molecular electronics devices. The molecular device is modeled on the atomic level, and we will use Density Functional Theory (DFT) to describe the electronic structure of the system. We will give a detailed description of all the steps involved in order to

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Tight-Binding DFT for Molecular Electronics (gDFTB)simulation tool (gDFTB). This approach can be used to compute electronic transport in organic and inorganic molecular-scale devices. The tight-binding formulation gives an efficient computational tool able to handle a large number of atoms. The non-equilibrium Green’s functions are used to compute t

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Current-Induced Effects in Nanoscale Conductorsscuss steady-state current fluctuations, current-induced forces, inelastic scattering and local heating. All of these properties are calculated in terms of single-particle wavefunctions computed using a scattering approach within the static density-functional theory of many-electron systems. Example