Department of Physics and Astronomy, Vanderbilt University, Nashville, TN 37235, USA.
J Phys Condens Matter. 2010 Nov 24;22(46):465306. doi: 10.1088/0953-8984/22/46/465306. Epub 2010 Nov 5.
The electron transmission probability in nanodevices is calculated by solving an eigenvalue problem. The eigenvalues are the transmission probabilities and the number of nonzero eigenvalues is equal to the number of open quantum transmission eigenchannels. The number of open eigenchannels is typically a few dozen at most, thus the computational cost amounts to the calculation of a few outer eigenvalues of a complex Hermitian matrix (the transmission matrix). The method is implemented on a real space grid basis providing an alternative to localized atomic orbital based quantum transport calculations. Numerical examples are presented to illustrate the efficiency of the method.
通过求解特征值问题来计算纳米器件中的电子传输概率。特征值即为传输概率，非零特征值的数量等于开放量子传输本征通道的数量。开放本征通道的数量通常最多几十个，因此计算成本相当于计算复厄米矩阵（传输矩阵）的少数几个外特征值。该方法基于实空间网格基实现，为基于局域原子轨道的量子输运计算提供了一种替代方法。数值示例说明了该方法的效率。
