Nonequilibrium Molecular Dynamics Simulation of Interacting Many Electrons Scattered by Lattice Vibrations

Details Nonequilibrium Molecular Dynamics Simulation of Interacting Many Electrons Scattered by Lattice Vibrations Nonequilibrium Molecular Dynamics Simulation of Interacting Many Electrons Scattered by Lattice Vibrations

2011-09-13

arxiv.org/abs/1109.2708v1

Physics

Condensed Matter

Statistical Mechanics

21 pages, 11 figures

Scientific paper

We propose a new model suitable for a nonequilibrium molecular dynamics (MD) simulation of electrical conductors. The model consists of classical electrons and atoms. The atoms compose a lattice vibration system. The electrons are scattered by electron-electron and electron-atom interactions. Since the scattering cross section is physically more important than the functional form of a scattering potential, we propose to devise the electron-atom interaction potential in such a way that its scattering cross section agrees with that of quantum-mechanical one. To demonstrate advantages of the proposed model, we perform a nonequilibrium MD simulation assuming a doped semiconductor at room or higher temperature. In the linear response regime, we confirm Ohm's law, the dispersion relations and the fluctuation-dissipation relation. Furthermore, we obtain reasonable dependence of the electrical conductivity on temperature, despite the fact that our model is a classical model.

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