论文标题
分子决定符空间的图形表征和聚类配置描述符
Graphic characterization and clustering configuration descriptors of determinant space for molecules
论文作者
论文摘要
基于决定因素空间的随机采样的量子蒙特卡洛方法已经演变为计算分子电子状态的强大方法。这些方法不仅可以在前所未有的精度下计算相关能量，而且还提供了有关计算状态的电子结构的洞察力信息，例如尚未完全探索的决定因素的人口，联系和聚类。在这项工作中，我们设计了一个配置图，用于可视化确定性空间，从而揭示了分子电子结构的性质。此外，我们提出了两个分析描述符，以量化多确定波函数的配置聚类的程度。图形和描述符为我们提供了分子电子结构的新透视图，并可以帮助基于配置相互作用的电子结构方法的进一步发展。
Quantum Monte Carlo approaches based on the stochastic sampling of the determinant space have evolved to be powerful methods to compute the electronic states of molecules. These methods not only calculate the correlation energy at an unprecedented accuracy but also provides insightful information on the electronic structure of computed states, e.g. the population, connection, and clustering of determinants, which have not been fully explored. In this work, we devise a configuration graph for visualizing the determinant space, revealing the nature of the molecule's electronic structure. In addition, we propose two analytical descriptors to quantify the extent of configuration clustering of multi-determinant wave functions. The graph and descriptors provide us with a fresh perspective of the electronic structure of molecules and can assist the further development of configuration interaction based electronic structure methods.
