论文标题
应用于纳米级金属有机簇的电子圆形二色性的实时依赖性密度理论实施
Real-Time Time-Dependent Density Functional Theory Implementation of Electronic Circular Dichroism Applied to Nanoscale Metal-Organic Clusters
论文作者
论文摘要
电子圆二色性（ECD）是一种在分子水平研究手性特性的强大光谱方法。对于大型系统，使用常用的线性响应时间依赖性密度理论（LR-TDDFT）框架的ECD计算对于大型系统来说可能是昂贵的。为了减轻此问题，我们在这里为投影仪增强波的ECD实施在开源GPAW代码中的实时传播TDDFT（RT-TDDFT）框架中提出了ECD实施。我们的实施支持波函数的局部原子基集合和真实空间有限差异表示。我们针对GPAW中现有的LR-TDDFT实施对小手性分子进行基准实施。然后，我们证明了对大型混合纳米群的局部原子基集实现的效率。
Electronic circular dichroism (ECD) is a powerful spectroscopical method for investigating chiral properties at the molecular level. ECD calculations with the commonly used linear-response time-dependent density functional theory (LR-TDDFT) framework can be prohibitively costly for large systems. To alleviate this problem, we present here an ECD implementation for the projector augmented-wave method in the real-time-propagation TDDFT (RT-TDDFT) framework in the open-source GPAW code. Our implementation supports both local atomic basis set and real-space finite-difference representations of wave functions. We benchmark our implementation against an existing LR-TDDFT implementation in GPAW for small chiral molecules. We then demonstrate the efficiency of our local atomic basis set implementation for a large hybrid nanocluster.
