论文标题
使用精确,密度函数和替代方法对非弹性电子散射进行实时拟合模拟
Real-time ab initio simulation of inelastic electron scattering using the exact, density functional, and alternative approaches
论文作者
论文摘要
为了研究非弹性电子散射(在各种研究领域都无处不在,我们从头算研究,对由氢原子散布的一维电子波包的实时动力学使用不同的方法:使用不同的方法:由时间依赖性的密度功能理论(TDDFT)提供的解决方案(TDDFT)和替代方法提供的解决方案提供的解决方案。这项研究不仅阐明了非弹性散射过程,而且还验证了TDDFT在描述非弹性电子散射方面的能力。我们在描述散射过程中的兴奋以及自旋校正和自旋极化计算时,重新审视了绝热的局部密度近似(ALDA)。我们的结果表明,ALDA严重低估了在低入射能力方面转移的能量,尤其是对于旋转单调系统。在展示了替代方法之后,我们提出了一种混合方法,以处理与TDDFT一起进行动力学相关性。这种混合方法将促进对系统的第一原理研究,其中许多电子的相关性引起了人们的关注。
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.