论文标题
电子衰减率的Fano-ADC（2,2）方法
Fano-ADC(2,2) method for electronic decay rates
论文作者
论文摘要
FANO-ADC是一种从头开始方法的家族，用于预测激发，单一和双离子系统中的电子衰减宽度。它在阐明集群中原子间衰减宽度的几何形状依赖性以及促进新电子衰变现象的预测中特别成功。但是，可用的FANO-ADC方案仅限于对衰减最终状态的初始状态和拳头处理的二阶处理。这仅限于Fano-ADC方法在一阶衰减过程中的适用性，例如正常但不是双螺旋螺旋的衰减，并通过电子相关性不平衡处理而损害了方案的数值准确性。在这里，我们介绍了单个离子化状态的ADC（2,2）近似，该状态描述了衰减的初始和最终状态，最高为二阶。我们使用新方案来构建衰减宽度的Fano-ADC（2,2）近似值，并表明它为一系列过程的衰减宽度提供了较高的精度。此外，FANO-ADC（2,2）方法提供了处理已处理的二阶衰变的访问，例如Double Auger Decay，它们在质量上超出了先前可用的Fano-ADC实现。
Fano-ADC is a family of ab initio methods for prediction of electronic decay widths in excited, singly- and doubly-ionized systems. It has been particularly successful in elucidating the geometry dependence of the inter-atomic decay widths in clusters and facilitated prediction of new electronic decay phenomena. However, the available Fano-ADC schemes are limited to the second order treatment of the initial state and fist-order treatment of the final states of the decay. This confines the applicability of the Fano-ADC approach to first-order decay processes, e.g. normal but not double Auger decay, and compromises the numerical accuracy of the schemes through the unbalanced treatment of electronic correlation. Here we introduce the ADC(2,2) approximation for singly ionized states which describes both initial and final states of the decay up to second order. We use the new scheme to construct the Fano-ADC(2,2) approximation for the decay widths and show that it provides superior accuracy for the decay widths of a series of processes. Moreover, the Fano-ADC(2,2) method provides access to second-order decay processed, such as double Auger decay, which are qualitatively beyond reach of the previously available Fano-ADC implementations.
