In this work we present a highly efficient method to perform quantum transport simulations on atomistic devices with metal contacts. In particular, we consider lateral heterostructures of silicide/semi-conductor/silicide and metal/semi-metal/metal which are constructed by the first-principles density functional theory method. We show that large-sized heterostructure Hamiltonian can be effectively reduced, while not losing the accuracy in a practical sense, enabling highly efficient calculation of the electrical transport properties of the devices based on the non-equilibrium Green’s function method.

中文翻译：

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具有金属接触的横向异质结构器件的有效原子模拟

在这项工作中，我们提出了一种高效的方法来对具有金属触点的原子器件进行量子传输模拟。特别是，我们考虑通过第一性原理密度泛函理论方法构建的硅化物/半导体/硅化物和金属/半金属/金属的横向异质结构。我们表明，可以有效地减少大尺寸异质结构哈密顿量，同时不损失实际意义上的准确性，从而能够基于非平衡格林函数方法高效计算器件的电传输特性。