用精确方法、密度泛函方法和替代方法实时从头计算模拟电子非弹性散射
Real-time ab initio simulation of inelastic electron scattering using the exact, density functional, and alternative approaches
摘要：
为了研究电子的非弹性散射，这是普遍存在于各个领域的研究，我们进行了从头算研究的实时动力学的一维电子波包散射的氢原子使用不同的方法：精确的解决方案，解决方案提供的含时密度泛函理论（TDDFT），和解决方案给出的替代方法。这一研究不仅揭示了非弹性散射过程，而且验证了TDDFT描述非弹性电子散射的能力。我们重新审视绝热局域密度近似（ALDA）在描述的激发的目标在散射过程中，随着自相互作用校正和自旋极化计算。我们的结果表明，ALDA严重低估了在低入射能量的制度，特别是自旋单态系统的能量转移。在展示了替代方法后，我们提出了一种混合从头算方法来处理动力学相关性TDDFT。这种混合方法将有助于系统的第一原理研究，其中一些电子之间的相关性是感兴趣的。
英文摘要：
To investigate inelastic electron scattering, which is ubiquitous in various fields of study, we carry out ab initio study of the real-time dynamics of a one-dimensional electron wave packet scattered by a hydrogen atom using different methods: the exact solution, the solution provided by time-dependent density functional theory (TDDFT), and the solutions given by alternative approaches. This research not only sheds light on inelastic scattering processes but also verifies the capability of TDDFT in describing inelastic electron scattering. We revisit the adiabatic local-density approximation (ALDA) in describing the excitation of the target during the scattering process along with a self-interaction correction and spin-polarized calculations. Our results reveal that the ALDA severely underestimates the energy transferred in the regime of low incident energy particularly for a spin-singlet system. After demonstrating alternative approaches, we propose a hybrid ab initio method to deal with the kinetic correlation alongside TDDFT. This hybrid method would facilitate first-principles studies of systems in which the correlation of a few electrons among many others is of interest.
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