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Strategy for creating rational fraction fits to stabilization graph data on metastable electronic states
Chemical Physics ( IF 2.3 ) Pub Date : 2018-07-23 , DOI: 10.1016/j.chemphys.2018.07.019
K. Gasperich , K.D. Jordan , J. Simons

An exactly soluble model of two diabatic electronic states interacting through a coupling of strength V is used to generate data for testing the rational fraction analytic continuation technique for determining the energies and widths of metastable states of anions. By making analytical connections between the coefficients in the rational fraction and the parameters of the model, we are able to suggest how to choose the orders of the polynomials and the range of the scaling parameter, Z, within which to compute the energies for a given precision. This analysis also allows us to specify the range of Z-values to use in constructing the rational fraction in a manner that allows determination of all parameters of the model for a given precision. The constraint on the Z-value ranges can be used as a guide for constructing rational fractions of data obtained in electronic structure calculations on actual resonance states.



中文翻译:

创建有理分数的策略适合于亚稳态电子状态下的稳定图数据

通过强度V耦合相互作用的两个非绝热电子态的完全可溶模型用于生成数据,以测试用于确定阴离子的亚稳态能量和宽度的有理分数解析连续技术。通过在有理分数中的系数与模型参数之间建立分析联系,我们可以建议如何选择多项式的阶数和缩放参数Z的范围,在其中计算给定能量精确。此分析还允许我们指定Z的范围-值,该值以允许确定给定精度的模型的所有参数的方式构造有理分数。Z值范围的约束可用作构建在实际共振状态下电子结构计算中获得的数据的合理分数的指导。

更新日期:2018-12-06
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