L.F. Pašteka , E. Eliav , M.L. Reitsma , A. Borschevsky
{"title":"Relativistic atomic structure calculations in support of spectroscopy","authors":"L.F. Pašteka , E. Eliav , M.L. Reitsma , A. Borschevsky","doi":"10.1016/j.ppnp.2025.104200","DOIUrl":null,"url":null,"abstract":"<div><div>Theory can provide important support at all the stages of spectroscopic experiments, from planning the measurements to the interpretation of the results. Such support is particularly valuable for the challenging experiments on heavy, unstable, and superheavy elements and for precision measurements aimed at testing the Standard Model of particle physics. To be reliable and useful in experimental context, theoretical predictions should be based on high-accuracy calculations. For heavy elements, such calculations must treat both relativistic effects and electron correlation on the highest possible level. Relativistic coupled cluster is considered one of the most powerful methods for accurate calculations on heavy many-electron atoms and molecules. This approach is highly accurate and versatile and can be used to obtain energies and a variety of atomic and molecular properties. Furthermore, its robust and transparent formulation allows for systematic improvement of the accuracy of the calculated results and for assigning uncertainties on theoretical values. The Fock-space coupled cluster (FSCC) variant of this method is particularly useful in the context of spectroscopic measurements as it provides access to atomic spectra and properties of the excited states. In this review, we present in detail the relativistic coupled cluster approach and its FSCC variant. We provide a description of the computational procedure used for accurate calculations and for assigning uncertainties. Outstanding recent examples of application to atomic properties, focusing on the experimental context, are presented. Finally, we provide a brief discussion of the perspectives for future developments and applications of the CC approach.</div></div>","PeriodicalId":412,"journal":{"name":"Progress in Particle and Nuclear Physics","volume":"146 ","pages":"Article 104200"},"PeriodicalIF":17.9000,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Progress in Particle and Nuclear Physics","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S014664102500047X","RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"PHYSICS, NUCLEAR","Score":null,"Total":0}
引用次数: 0
Abstract
Theory can provide important support at all the stages of spectroscopic experiments, from planning the measurements to the interpretation of the results. Such support is particularly valuable for the challenging experiments on heavy, unstable, and superheavy elements and for precision measurements aimed at testing the Standard Model of particle physics. To be reliable and useful in experimental context, theoretical predictions should be based on high-accuracy calculations. For heavy elements, such calculations must treat both relativistic effects and electron correlation on the highest possible level. Relativistic coupled cluster is considered one of the most powerful methods for accurate calculations on heavy many-electron atoms and molecules. This approach is highly accurate and versatile and can be used to obtain energies and a variety of atomic and molecular properties. Furthermore, its robust and transparent formulation allows for systematic improvement of the accuracy of the calculated results and for assigning uncertainties on theoretical values. The Fock-space coupled cluster (FSCC) variant of this method is particularly useful in the context of spectroscopic measurements as it provides access to atomic spectra and properties of the excited states. In this review, we present in detail the relativistic coupled cluster approach and its FSCC variant. We provide a description of the computational procedure used for accurate calculations and for assigning uncertainties. Outstanding recent examples of application to atomic properties, focusing on the experimental context, are presented. Finally, we provide a brief discussion of the perspectives for future developments and applications of the CC approach.
期刊介绍:
Taking the format of four issues per year, the journal Progress in Particle and Nuclear Physics aims to discuss new developments in the field at a level suitable for the general nuclear and particle physicist and, in greater technical depth, to explore the most important advances in these areas. Most of the articles will be in one of the fields of nuclear physics, hadron physics, heavy ion physics, particle physics, as well as astrophysics and cosmology. A particular effort is made to treat topics of an interface type for which both particle and nuclear physics are important. Related topics such as detector physics, accelerator physics or the application of nuclear physics in the medical and archaeological fields will also be treated from time to time.