{"title":"Shannon Wavelet-Based Approximation Scheme for Information Entropy Integrals in Confined Domain","authors":"Sayan Banik","doi":"10.1002/qua.27496","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>In this work, the author attempted to develop a Shannon wavelet-based numerical scheme to approximate the information entropies in both configuration and momentum space corresponding to the ground and adjacent excited energy states of one-dimensional Schrödinger equation appearing in non-relativistic quantum mechanics. The development of this scheme is based on the judicious use of sinc scale functions as an approximation basis and a suitable numerical quadrature to approximate entropies in position and momentum spaces. Priori and posteriori errors appearing in the approximations of wave functions and entropy integrals have been discussed. The scheme (coded in Python) has been subsequently exercised for various exactly solvable and quasi-exactly solvable non-relativistic quantum mechanical models in confined domain.</p>\n </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 21","pages":""},"PeriodicalIF":2.3000,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.27496","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
In this work, the author attempted to develop a Shannon wavelet-based numerical scheme to approximate the information entropies in both configuration and momentum space corresponding to the ground and adjacent excited energy states of one-dimensional Schrödinger equation appearing in non-relativistic quantum mechanics. The development of this scheme is based on the judicious use of sinc scale functions as an approximation basis and a suitable numerical quadrature to approximate entropies in position and momentum spaces. Priori and posteriori errors appearing in the approximations of wave functions and entropy integrals have been discussed. The scheme (coded in Python) has been subsequently exercised for various exactly solvable and quasi-exactly solvable non-relativistic quantum mechanical models in confined domain.
期刊介绍:
Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.