{"title":"Siegert-pseudostate formulation with B-splines","authors":"H.B. Tran Tan, C.J. Fontes, C.E. Starrett","doi":"10.1016/j.hedp.2025.101191","DOIUrl":null,"url":null,"abstract":"<div><div>Siegert states (SSs) serve as a useful basis for studying quantum scattering from finite-range potentials. Since they form a discrete instead of continuous set of eigen-solutions, SSs are convenient for performing electronic structure calculations in atoms, molecules, and plasmas. Numerical instabilities may arise, however, in the computation of SSs if the potential vanishes for some extended region, a situation commonly occurring in plasma calculations. In this paper, we identify the cause of these instabilities as the use of non-localized radial basis functions. We thus advocate the use of localized radial basis functions, in particular B-splines, for more robust computations of SSs.</div></div>","PeriodicalId":49267,"journal":{"name":"High Energy Density Physics","volume":"55 ","pages":"Article 101191"},"PeriodicalIF":1.6000,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"High Energy Density Physics","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1574181825000199","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, FLUIDS & PLASMAS","Score":null,"Total":0}
引用次数: 0
Abstract
Siegert states (SSs) serve as a useful basis for studying quantum scattering from finite-range potentials. Since they form a discrete instead of continuous set of eigen-solutions, SSs are convenient for performing electronic structure calculations in atoms, molecules, and plasmas. Numerical instabilities may arise, however, in the computation of SSs if the potential vanishes for some extended region, a situation commonly occurring in plasma calculations. In this paper, we identify the cause of these instabilities as the use of non-localized radial basis functions. We thus advocate the use of localized radial basis functions, in particular B-splines, for more robust computations of SSs.
期刊介绍:
High Energy Density Physics is an international journal covering original experimental and related theoretical work studying the physics of matter and radiation under extreme conditions. ''High energy density'' is understood to be an energy density exceeding about 1011 J/m3. The editors and the publisher are committed to provide this fast-growing community with a dedicated high quality channel to distribute their original findings.
Papers suitable for publication in this journal cover topics in both the warm and hot dense matter regimes, such as laboratory studies relevant to non-LTE kinetics at extreme conditions, planetary interiors, astrophysical phenomena, inertial fusion and includes studies of, for example, material properties and both stable and unstable hydrodynamics. Developments in associated theoretical areas, for example the modelling of strongly coupled, partially degenerate and relativistic plasmas, are also covered.