用极大局域Wannier函数自动计算量子电导
Automated quantum conductance calculations using maximally-localised Wannier functions
摘要：
提出了一种确定无序准一维系统量子电导的鲁棒、用户友好和自动化的方法。该方案依赖于初始的密度泛函理论计算在一个特定的几何形状之后，基态本征函数被转换到一个最大局域化的Wannier函数（MLWF）的基础。在此基础上，我们的新算法操纵和分区的哈密顿量的相干电子输运性质的计算内的Landauer-Buttiker形式主义。此外，我们描述了如何在MLWF基中的短程哈密顿量可以被组合以在不损失精度的情况下构建大（> 10，000个原子）无序系统的模型哈密顿量。这些自动化算法已经在Wannier 90代码中实现[Mostofi等人，Comput.物理通信178，685（2008）]，其与许多电子结构代码如Quantum-ESSEGO、AbInit、Wien 2k、SIESTA和FLEUR接口。我们将我们的方法应用到具有Na缺陷的Al原子链，轴向异质结构的Si/Ge纳米线和锯齿形石墨烯纳米管上的自旋极化缺陷。
英文摘要：
A robust, user-friendly, and automated method to determine quantum conductance in disordered quasi-one-dimensional systems is presented. The scheme relies upon an initial density- functional theory calculation in a specific geometry after which the ground-state eigenfunctions are transformed to a maximally-localised Wannier function (MLWF) basis. In this basis, our novel algorithms manipulate and partition the Hamiltonian for the calculation of coherent electronic transport properties within the Landauer-Buttiker formalism. Furthermore, we describe how short- ranged Hamiltonians in the MLWF basis can be combined to build model Hamiltonians of large (>10,000 atom) disordered systems without loss of accuracy. These automated algorithms have been implemented in the Wannier90 code[Mostofi et al, Comput. Phys. Commun. 178, 685 (2008)], which is interfaced to a number of electronic structure codes such as Quantum-ESPRESSO, AbInit, Wien2k, SIESTA and FLEUR. We apply our methods to an Al atomic chain with a Na defect, an axially heterostructured Si/Ge nanowire and to a spin-polarised defect on a zigzag graphene nanoribbon.
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