多层多组态含时Hartree散射态表象研究振动耦合电子输运
A multilayer multiconfigurational time-dependent Hartree study of vibrationally coupled electron transport using the scattering state representation
摘要：
采用多层多组态含时Hartree方法研究了单分子结模型中的振动耦合电荷输运。为了提高效率的模拟方法，表示的哈密顿量的散射状态的基础电子哈密顿量。结果发现，与一个适当的选择的散射状态的人工电子相关存在于原始表示的模型大大减少。这允许在宽的物理参数空间中有效地模拟稳态电流，这是由几个数值例子证明。
英文摘要：
The multilayer multiconfiguration time-dependent Hartree method is employed to study vibrationally coupled charge transport in models of single molecule junctions. To increase the efficiency of the simulation method, a representation of the Hamiltonian in terms of the scattering states of the underlying electronic Hamiltonian is used. It is found that with an appropriate choice of the scattering states the artificial electron correlation present in the original representation of the model is greatly reduced. This allows efficient simulation of the steady-state currents in a wide physical parameter space, which is demonstrated by several numerical examples.
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