3. A brief overview of quantum transport simulation
Quantum transport physics is essentially concerned with the propagation of electronic wave functions, whether in a bulk material or in a system connected to "source" and "drain" electrodes. We choose this intuitive point of view to present the basic concepts of this field. We then briefly introduce the Green's function formalism and its use in the simulation of field-effect transistors. Finally, we summarize current theoretical and numerical developments.
3.1 Wave packet evolution and Kubo-Greenwood conductivity
In a system described by a strong bond Hamiltonian, calculating the propagation of a wave function is not very costly numerically. The equation
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A brief overview of quantum transport simulation
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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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