On the Equivalence of Different Methods for Calculating Resonances: From Complex Gaussian Basis Set to Reflection-Free Complex Absorbing Potentials via the Smooth Exterior Scaling Transformation

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• 作者：Anael Ben-Asher ; Nimrod Moiseyev
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2016
• 出版时间：June 14, 2016
• 年：2016
• 卷：12
• 期：6
• 页码：2542-2552
• 全文大小：565K
• 年卷期：0
• ISSN：1549-9626

文摘

The work compares different methods to compute metastable states (resonances) using Gaussian functions. The subject is of current interest, as methods of computing resonances using ab initio methodologies have accumulated, and it is relevant to shed light on their differences and similarities. Since Gaussian functions are usually used in quantum chemistry, we focus on their use in the present. The illustrative numerical example is for a single particle problem. However, one can learn much from the latter on a many-particle quantum chemistry study. Our findings show that the calculations of molecular resonances by the use of complex Gaussian basis functions and by adding complex absorbing potentials to the original molecular Hamiltonian are closely equivalent one to another.