论文标题
电子共振理论：基本方面和最新进展
Theory of electronic resonances: Fundamental aspects and recent advances
论文作者
论文摘要
电子共振是对电子损失不稳定的状态。它们在化学，物理和生物学的高能环境中起关键作用，但也与涉及未结合电子的环境条件下的过程有关。本特征文章的重点是复杂可变的技术，例如复杂的缩放和复杂的吸收电位，这些电势可以通过具有复杂能量的非热汉密尔顿人的离散平方综合特征状态来处理电子共振。讨论了这些技术的基本方面，并将它们整合到分子电子结构理论中，并概述了一些最近的发展：电子共振的分析梯度理论，降级 - 还原技术的应用和对它们的量子嵌入的应用，以及评估部分衰减宽度的方法。
Electronic resonances are states that are unstable towards loss of electrons. They play critical roles in high-energy environments across chemistry, physics, and biology but are also relevant to processes under ambient conditions that involve unbound electrons. This feature article focuses on complex-variable techniques such as complex scaling and complex absorbing potentials that afford a treatment of electronic resonances in terms of discrete square-integrable eigenstates of non-Hermitian Hamiltonians with complex energy. Fundamental aspects of these techniques as well their integration into molecular electronic-structure theory are discussed and an overview of some recent developments is given: analytic gradient theory for electronic resonances, the application of rank-reduction techniques and quantum embedding to them, as well as approaches for evaluating partial decay widths.
