Technische Universität München, Theoretische Chemie, Lichtenbergstr. 4, 85747 Garching, Germany.
J Chem Phys. 2012 Feb 7;136(5):054112. doi: 10.1063/1.3682091.
The multi-configuration electron-nuclear dynamics (MCEND) method is a nonadiabatic quantum dynamics approach to the description of molecular processes. MCEND is a combination of the multi-configuration time-dependent Hartree (MCTDH) method for atoms and its antisymmetrized equivalent MCTDHF for electrons. The purpose of this method is to simultaneously describe nuclear and electronic wave packets in a quantum dynamical way, without the need to calculate potential energy surfaces and diabatic coupling functions. In this paper we present first exemplary calculations of MCEND applied to the LiH molecule, and discuss computational and numerical details of our implementation.
多组态电子-核动力学（MCEND）方法是一种用于描述分子过程的非绝热量子动力学方法。MCEND 是原子的多组态含时哈特里（MCTDH）方法及其电子的反对称等价物 MCTDHF 的组合。该方法的目的是在量子动力学的方式下同时描述核和电子波包，而无需计算势能面和非绝热耦合函数。在本文中，我们首次展示了将 MCEND 应用于 LiH 分子的示例计算，并讨论了我们实现的计算和数值细节。
