Nonadiabatic quantum molecular dynamics with hopping. I. General formalism and case study
Nonadiabatic quantum molecular dynamics with hopping. I. General formalism and case study
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具有跳跃的非绝热量子分子动力学 I 一般形式主义和案例研究
DOI：
10.1103/physreva.90.012525
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发表时间：
2014
影响因子：
2.9
通讯作者：
R. Schmidt
中科院分区：
文献类型：
--
作者：
M. Fischer;J. Handt;R. Schmidt
提出了非绝热量子分子动力学方法的扩展，以解释原子多体系统动力学中的电子-核关联。该方法结合了电子动力学的时间依赖性的密度泛函或Hartree-Fock理论与非线性表面跳跃动力学的核，使我们能够考虑明确一个可能的外部激光场。作为一个案例研究，碰撞模型系统被认为是完整的量子力学计算可用于比较。对于这个基准系统，扩展的表面跳跃方案精确地再现了完整的量子结果。未来的应用进行了简要概述。
An extension of the nonadiabatic quantum molecular dynamics approach is presented to account for electron-nuclear correlations in the dynamics of atomic many-body systems. The method combines electron dynamics described within time-dependent density-functional or Hartree-Fock theory with trajectory-surface-hopping dynamics for the nuclei, allowing us to take into account explicitly a possible external laser field. As a case study, a model system ofcollisions is considered where full quantum-mechanical calculations are available for comparison. For this benchmark system the extended surface-hopping scheme exactly reproduces the full quantum results. Future applications are briefly outlined.