论文标题
分子电子哈密顿量和在MCTDH方法中的应用形式
Sum-of-products form of the molecular electronic Hamiltonian and application within the MCTDH method
论文作者
论文摘要
我们介绍了两种不同的方法，以代表第二量化的电子哈密顿量的形式。这些程序旨在减轻哈密顿量在旋转轨道数量方面的术语数量的四分之一缩放，从而使对较大的分子系统的应用。在这里，我们描述了这些方法在多配置时间依赖性Hartree框架中的应用。该方法应用于LIH的本征能和H2O的电子电离光谱的计算。
We introduce two different approaches to represent the second-quantized electronic Hamiltonian in a sum-of-products form. These procedures aim at mitigating the quartic scaling of the number of terms in the Hamiltonian with respect to the number of spin orbitals, and thus enable applications to larger molecular systems. Here we describe the application of these approaches within the multi-configuration time-dependent Hartree framework. This approach is applied to the calculation of eigen energies of LiH and electronic ionization spectrum of H2O.
