Xu Yihe, Liu Chungen, Ma Haibo
School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, China.
Qingdao Institute for Theoretical and Computational Sciences, School of Chemistry and Chemical Engineering, Shandong University, Qingdao 266237, China.
J Chem Phys. 2024 Aug 7;161(5). doi: 10.1063/5.0220712.
Quantum dynamics simulation and computational spectroscopy serve as indispensable tools for the theoretical understanding of various fundamental physical and chemical processes, ranging from charge transfer to photochemical reactions. When simulating realistic systems, the primary challenge stems from the overwhelming number of degrees of freedom and the pronounced many-body correlations. Here, we present Kylin-V, an innovative quantum dynamics package designed for accurate and efficient simulations of dynamics and spectroscopic properties of vibronic Hamiltonians for molecular systems and their aggregates. Kylin-V supports various quantum dynamics and computational spectroscopy methods, such as time-dependent density matrix renormalization group and our recently proposed single-site and hierarchical mapping approaches, as well as vibrational heat-bath configuration interaction. In this paper, we introduce the methodologies implemented in Kylin-V and illustrate their performances through a diverse collection of numerical examples.
量子动力学模拟和计算光谱学是理论理解各种基本物理和化学过程（从电荷转移到光化学反应）不可或缺的工具。在模拟实际系统时，主要挑战源于自由度数量众多以及明显的多体相关性。在此，我们展示麒麟-V，这是一款创新的量子动力学软件包，旨在精确且高效地模拟分子系统及其聚集体的振动电子哈密顿量的动力学和光谱性质。麒麟-V支持各种量子动力学和计算光谱学方法，如含时密度矩阵重整化群以及我们最近提出的单位点和分层映射方法，还有振动热浴组态相互作用。在本文中，我们介绍麒麟-V中实现的方法，并通过各种数值示例说明其性能。
