2. Electronic transport modeling levels
2.1 General information on the electronic structure of solids
Quantum mechanics plays a fundamental role in the mechanical and electronic properties of molecules and solids. It determines atomic positions, the distribution of electrons, their energy levels, and the way in which these electrons can move. We first give an overview of the complexity of the problem, then briefly describe the techniques that have been developed to calculate the electronic properties of materials. These concepts are developed in depth in the following quantum mechanics textbooks ...
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Electronic transport modeling levels
A brief overview of quantum transport simulation
Bibliography
Software tools
SIESTA: ab initio DFT code using localized atomic orbital bases
TB_sim: "strong bond" code developed at CEA Grenoble. It calculates the structural, electronic, optical and charge transport properties of nanostructures such as carbon nanotubes, graphene, semiconductor nanocrystals and nanowires....
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