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首页> 外文期刊>Physics Reports: A Review Section of Physics Letters (Section C) >Electrons as probes of dynamics in molecules and clusters: A contribution from Time Dependent Density Functional Theory
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Electrons as probes of dynamics in molecules and clusters: A contribution from Time Dependent Density Functional Theory

机译：电子作为分子和团簇动力学的探针：时变密度泛函理论的贡献

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There are various ways to analyze the dynamical response of clusters and molecules to electromagnetic perturbations. Particularly rich information can be obtained from measuring the properties of electrons emitted in the course of the excitation dynamics. Such an analysis of electron signals covers observables such as total ionization, Photo-Electron Spectra (PES), Photoelectron Angular Distributions (PAD), and ideally combined PES/PAD. It has a long history in molecular physics and was increasingly used in cluster physics as well. Recent progress in the design of new light sources (high intensity, high frequency, ultra short pulses) opens new possibilities for measurements and thus has renewed the interest on these observables, especially for the analysis of various dynamical scenarios, well beyond a simple access to electronic density of states. This, in turn, has motivated many theoretical investigations of the dynamics of electronic emission for molecules and clusters up to such a complex and interesting system as C-60. A theoretical tool of choice is here Time-Dependent Density Functional Theory (TDDFT) propagated in real time and on a spatial grid, and augmented by a Self-Interaction Correction (SIC). This provides a pertinent, robust, and efficient description of electronic emission including the detailed pattern of PES and PAD. A direct comparison between experiments and well founded elaborate microscopic theories is thus readily possible, at variance with more demanding observables such as for example fragmentation or dissociation cross sections.
机译：有多种方法可以分析簇和分子对电磁扰动的动力学响应。通过测量在激发动力学过程中发射的电子的特性，可以获得特别丰富的信息。对电子信号的这种分析涵盖了可观察到的内容，例如总电离，光电子能谱（PES），光电子角分布（PAD）以及理想的组合PES / PAD。它在分子物理学中具有悠久的历史，并且也越来越多地用于团簇物理学中。新光源（高强度，高频，超短脉冲）设计的最新进展为测量提供了新的可能性，因此重新引起了人们对这些观测值的兴趣，尤其是对于各种动态场景的分析，远远超出了简单的方法。状态的电子密度。反过来，这激发了许多关于分子和簇电子发射动力学的理论研究，直到C-60这样复杂而有趣的系统。一种选择的理论工具是时变密度泛函理论（TDDFT），它在空间网格上实时传播，并通过自交互校正（SIC）进行了扩充。这提供了有关电子发射的相关，鲁棒和有效的描述，包括PES和PAD的详细模式。因此，可以容易地在实验和完善的详尽的微观理论之间进行直接比较，并且与更苛刻的可观察性（例如碎片或解离横截面）有所不同。

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