First-Principles Modeling of Electronic Stopping in Complex Matter under Ion Irradiation
First-Principles Modeling of Electronic Stopping in Complex Matter under Ion Irradiation
复制标题
离子辐照下复杂物质电子停止的第一性原理建模
DOI：
10.1021/acs.jpclett.9b02975
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发表时间：
2019
期刊：
影响因子：
--
通讯作者：
Kanai, Yosuke
中科院分区：
文献类型：
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作者：
Yost, Dillon C.;Yao, Yi;Kanai, Yosuke
电子阻止是指从高能带电粒子（如高速质子）到物质中电子的动态能量转移过程。讨论了离子辐照下凝聚态物质中电子停止理论研究的最新进展，重点讨论了现代电子结构理论在研究能量转移过程中的电子激发动力学中的作用。在过去的几十年里，基于实时含时密度泛函理论的第一性原理模拟方法极大地推进了该领域。虽然线性响应理论被广泛用于研究电子停止过程，特别是对于简单固体，但新颖的第一性原理动力学方法现在使我们能够研究化学复杂系统，并在分子尺度上对电子激发进行详细描述。从电子结构理论的角度讨论了电子停止模型进一步发展所面临的突出挑战。
Electronic stopping refers to the dynamical energy-transfer process to electrons in matter from highly energetic charged particles such as high-velocity protons. We discuss recent progress in theoretical studies of electronic stopping in condensed matter under ion irradiation, focusing on modern electronic structure theory’s role in enabling the study of electronic excitation dynamics that result from the energy transfer. In the last few decades, first-principles simulation approaches based on real-time time-dependent density functional theory have greatly advanced the field. While linear response theory is widely used to study electronic stopping processes, especially for simple solids, novel first-principles dynamics approaches now allow us to study chemically complex systems and also yield detailed descriptions of electronic excitations at the molecular scale. Outstanding challenges for further advancement of electronic stopping modeling are also discussed from the viewpoint of electronic structure theory.