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【分享】WanT package for transimssion calculation
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WanT是以PWscf的计算作为基础的，是PWscf的一个延伸：） 以下内容来自我的博客：http://blog.sina.com.cn/s/blog_5f15ead20100ei67.html The WanT package operates, in principles, as a simple post-processing of any standard electronic structure code. The WanT code is currently interfaced to the codes in the Quantum-ESPRESSO distribution (http://www.quantum-espresso.org,http://www.pwscf.org). WanT is an open-source, GNU General Public License suite of codes that provides an integrated approach for the study of coherent electronic transport in nanostructures. The core methodology combines state-of-the-art Density Functional Theory (DFT), plane-wave, norm-conserving pseudopotentials calculations with a Green's functions method based on the Landauer formalism to describe quantum conductance. The essential connection between the two, and a crucial step in the calculation, is the use of the maximally-localized Wannier function representation to introduce naturally the ground-state electronic structure into the lattice Green's function approach at the basis of the uation of the quantum conductance. Moreover, the knowledge of the Wannier functions of the system allows for the direct link between the electronic transport properties of the device with the nature of the chemical bonds, providing insight onto the mechanisms that govern electron flow at the nanoscale. WanT calculations will provide the user with: - Quantum conductance spectrum for a lead-conductor-lead geometry; - Density of states spectrum in the conductor region; - Centers and spreads of the maximally-localized Wannier functions of the system. http://www.materialssimulation.com/node/574 WanT是开源的，遵守GNU协议的代码套件，提供一整套方法用于研究纳米结构中相干电子的疏运。代码的方法是把密度泛函、平面波、模守恒赝势与基于Landauer方法的格林函数进行结合，二者通过使用最大局域化的Wannier函数加以联结，通过求解量子电导，把基态电子结构自然地引入到格子的格林函数中。知道了体系的Wannier函数，就可以把器件的量子疏运性质与化学键的特性直接联系起来。 WanT软件包原理上可以作为任何标准电子结构代码的后期简单操作。当前版本支持PWSCF软件包的自洽计算结果。 WanT计算可以提供：体材料和引线-导体-引线结构的量子电导谱；导体区的态密度谱；体系的最大局域化Wannier函数的中心与范围。 |
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