可视化复值分子轨道
Visualizing Complex-Valued Molecular Orbitals
摘要：
我们报告了一个程序的实现可视化复值分子轨道。使用标准色轮在三角形网格的每个顶点上对轨道相位信息进行编码。使用这个程序，我们可视化的自旋轨道耦合，外部磁场，和复杂的吸收势系统的分子轨道。我们的工作不仅创造了具有视觉吸引力的图像，而且清楚地表明，复值分子轨道的相位携带着系统的丰富的化学和物理信息，而这些信息往往被忽视或忽略。
英文摘要：
We report an implementation of a program for visualizing complex-valued molecular orbitals. The orbital phase information is encoded on each of the vertices of triangle meshes using the standard color wheel. Using this program, we visualized the molecular orbitals for systems with spin-orbit couplings, external magnetic fields, and complex absorbing potentials. Our work has not only created visually attractive pictures, but also clearly demonstrated that the phases of the complex-valued molecular orbitals carry rich chemical and physical information of the system, which has often been unnoticed or overlooked.
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