{"title":"Resonance Energies from Complex Absorbing Potentials: A Complex Basis Function Approach in the η → 0 Limit","authors":"Deepak Kumar,HRISHIKESH RAJBONGSHI,Ashish Kumar Gupta","doi":"10.1039/d6cp02831d","DOIUrl":null,"url":null,"abstract":"Complex Absorbing Potentials (CAP) are non-physical in nature, and they introduce artificial perturbations to the systems, resulting in unwanted shifts in the calculated resonance energies. This study presents a novel methodology for eliminating these artificial reflections using Complex Basis Functions (CBF). The eigenfunctions obtained at high CAP strength parameter(η) are used as CBF, and resonance energies are calculated in the limit of η → 0+ . This method not only generates perturbation-free resonance energies, but also produces the resonance wavefunction at η → 0+ . The resulting complex resonance energies obtained using these CBFs are independent of both the CAP box-size parameters and the optimal value of η. Consequently, the proposed approach eliminates the need to optimise the CAP-onset parameters while providing reliable and parameter-independent resonance energies.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"10 1","pages":""},"PeriodicalIF":3.0000,"publicationDate":"2026-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d6cp02831d","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Complex Absorbing Potentials (CAP) are non-physical in nature, and they introduce artificial perturbations to the systems, resulting in unwanted shifts in the calculated resonance energies. This study presents a novel methodology for eliminating these artificial reflections using Complex Basis Functions (CBF). The eigenfunctions obtained at high CAP strength parameter(η) are used as CBF, and resonance energies are calculated in the limit of η → 0+ . This method not only generates perturbation-free resonance energies, but also produces the resonance wavefunction at η → 0+ . The resulting complex resonance energies obtained using these CBFs are independent of both the CAP box-size parameters and the optimal value of η. Consequently, the proposed approach eliminates the need to optimise the CAP-onset parameters while providing reliable and parameter-independent resonance energies.
期刊介绍:
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
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