Derivative of Electron Density in Non-Equilibrium Green's Function Technique and Its Application to Boost Performance of Convergence |
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Authors: | YUAN Ze CHEN Zhi-Dong ZHANG Jin-Yu HE Yu ZHANG Ming YU Zhi-Ping |
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Affiliation: | Institute of Microelectronics, Tsinghua University, Beijing 100084 |
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Abstract: | The non-equilibrium Green's function (NEGF) technique provides a solid foundation for the development of quantum mechanical simulators. However, the convergence is always of great concern. We present a general analytical formalism to acquire the accurate derivative of electron density with respect to electrical potential in the framework of NEGF. This formalism not only provides physical insight on non-local quantum phenomena in devicesimulation, but also can be used to set up a new scheme in solving the Poisson equation to boost the performance of convergence when the NEGF and Poisson equations are solved self-consistently. This method is illustrated by a simple one-dimensional example of an N++N+N++ resistor. The total simulation time and iteration number are largely reduced. |
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Keywords: | 72.10.-d 73.63.-b |
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