用实空间投影缀加波方法研究从头算非平衡量子输运和力
Ab-initio non-equilibrium quantum transport and forces with the real space projector augmented wave method
摘要：
提出了一种有效的非平衡格林函数（NEGF）方法，用于纳米结构材料中电子输运和力的自洽计算。在密度泛函理论（DFT）的水平上使用投影缀加波方法（PAW）描述离子核和价电子的原子轨道基组来描述电子结构。外偏置和栅极电压被处理在一个自洽的方式和泊松方程与适当的边界条件在实空间中求解。格林函数的轮廓积分和k点和实空间上的并行化使得代码非常高效，并且适用于包含数百个原子的系统。该方法被应用到一些不同的系统演示偏置和栅极电压，多端设置，非平衡力，和自旋运输的影响。
英文摘要：
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of density functional theory (DFT) using the projector augmented wave method (PAW) to describe the ionic cores and an atomic orbital basis set for the valence electrons. External bias and gate voltages are treated in a self-consistent manner and the Poisson equation with appropriate boundary conditions is solved in real space. Contour integration of the Green function and parallelization over k-points and real space makes the code highly efficient and applicable to systems containing several hundreds of atoms. The method is applied to a number of different systems demonstrating the effects of bias and gate voltages, multiterminal setups, non-equilibrium forces, and spin transport.
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