摘要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 device simulation, 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.
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 device simulation, 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.
(Electronic transport in nanoscale materials and structures)
引用本文:
YUAN Ze;CHEN Zhi-Dong;ZHANG Jin-Yu;HE Yu;ZHANG Ming;YU Zhi-Ping. Derivative of Electron Density in Non-Equilibrium Green's Function Technique and Its Application to Boost Performance of Convergence[J]. 中国物理快报, 2009, 26(11): 117203-117203.
YUAN Ze, CHEN Zhi-Dong, ZHANG Jin-Yu, HE Yu, ZHANG Ming, YU Zhi-Ping. Derivative of Electron Density in Non-Equilibrium Green's Function Technique and Its Application to Boost Performance of Convergence. Chin. Phys. Lett., 2009, 26(11): 117203-117203.
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