Strategy for creating rational fraction fits to stabilization graph data on metastable electronic states
Strategy for creating rational fraction fits to stabilization graph data on metastable electronic states
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DOI：
10.1016/j.chemphys.2018.07.019
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发表时间：
2018-11-14
期刊：
影响因子：
2.3
通讯作者：
Simons, J.
中科院分区：
文献类型：
--
作者：
Gasperich, K.;Jordan, K. D.;Simons, J.
本文利用两个非绝热电子态通过强度V耦合相互作用的精确可溶模型，生成了用于确定阴离子亚稳态能量和宽度的有理分数解析延拓技术的测试数据。通过在有理分数的系数和模型参数之间建立解析联系，我们能够建议如何选择多项式的阶数和缩放参数Z的范围，在此范围内计算给定精度的能量。这种分析还允许我们指定z值的范围，以一种允许确定给定精度的模型的所有参数的方式来构建有理数。对z值范围的约束可以作为指导，在实际共振态的电子结构计算中构造数据的合理分数。
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.