器件和系统层次上的第一性原理模拟对于理解材料、界面及各种缺陷对纳米尺度电子器件性能的影响是非常重要的，然而目前能够在这一层次上对器件进行模拟的方法和软件还比较少。同时，相比其他计算方法，Exact Muffin-Tin Orbital (EMTO)方法具有计算精度高、效率高的特点，在材料和器件模拟中具有广泛的应用潜力。本项目旨在实现基于EMTO的第一性原理量子输运计算方法和软件，为纳米电子器件和系统材料模拟提供一个应用范围广、计算精度和效率高的电子输运计算分析平台。本项目将在EMTO的框架下，结合密度泛函理论和非平衡态格林函数方法，以及利用相干势近似和顶角修正来实现非平衡态条件下含有无序缺陷的纳米电子器件输运性质的计算，从而为揭示真实器件性能与结构、材料、界面及缺陷等物理因素之间的关系提供一个有效的从头计算方法。

First-principles simulation on the level of device/system materials is of great importance for understanding the effects of materials, interfaces, and defects on the properties of nano-scale devices. However, so far only few softwares can be used to such kind of device simulations. Meanwhile, the Exact Muffin-Tin Orbital (EMTO) method features high accuracy and high efficiency, presenting great potential for the first-principles simulation of materials and devices. This project aims to develop an EMTO based first-principles quantum transport method and associated software package which will provide a widely applicable, highly accurate and efficient platform for nano-electronics/system materials simulation. We will combine density functional theory with non-equilibrium Green's function method within the framework of EMTO method, and use generalized non-equilibrium vertex correction in coherent medium theory to calculate the transport properties of realistic nano-electronics with impurities or defects. The new method will provide an effective ab initio approach for studying the relation between the performance of the devices and their structures, materials, as well as the interfaces and defects in them.