We present the open-source software package, SHORYUKEN (Streamlined High-level Operations in Real-space to Yield, Understand, and Keep Exchange in Nanowires), for calculating nonlocal exchange interactions in nanowires with arbitrary geometries, sizes, doping densities, and compositions. In addition to enabling new calculations of nonlocal exchange, the SHORYUKEN software package is a significant enhancement of our previous HADOKEN code and includes new algorithmic improvements as well as an improved treatment of surface states for nanowires with intrinsic polarization. Our calculations show that the inclusion of nonlocal exchange can have significant effects on the eigenenergy spectrum, number of occupied states, and distribution of electrons within these nanosystems. The SHORYUKEN software package is the first open-source code for calculating nonlocal exchange to predict electron gas formation in nanowire systems with arbitrary cross-sectional geometries. SHORYUKEN

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SHORYUKEN：用于计算纳米线中非局域交换相互作用的开源软件包

我们提出了开源软件包 SHORYUKEN（简化真实空间中的高级操作，以产生、理解和保持纳米线中的交换），用于计算具有任意几何形状、尺寸、掺杂密度和成分的纳米线中的非局域交换相互作用。除了实现非局域交换的新计算之外，SHORYUKEN 软件包是我们之前 HADOKEN 代码的显着增强，包括新的算法改进以及对具有内在极化的纳米线表面状态的改进处理。我们的计算表明，包含非局域交换会对这些纳米系统内的本征能谱、占据态数量和电子分布产生重大影响。 SHORYUKEN 软件包是第一个用于计算非局域交换以预测具有任意横截面几何形状的纳米线系统中电子气形成的开源代码。升龙轩