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Sökning: WFRF:(Thielen Sebastian M.)

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1.
  • Petropoulos, Fotios, et al. (författare)
  • Operational Research : methods and applications
  • 2024
  • Ingår i: Journal of the Operational Research Society. - : Taylor & Francis Group. - 0160-5682 .- 1476-9360. ; 75:3, s. 423-617
  • Forskningsöversikt (refereegranskat)abstract
    • Throughout its history, Operational Research has evolved to include methods, models and algorithms that have been applied to a wide range of contexts. This encyclopedic article consists of two main sections: methods and applications. The first summarises the up-to-date knowledge and provides an overview of the state-of-the-art methods and key developments in the various subdomains of the field. The second offers a wide-ranging list of areas where Operational Research has been applied. The article is meant to be read in a nonlinear fashion and used as a point of reference by a diverse pool of readers: academics, researchers, students, and practitioners. The entries within the methods and applications sections are presented in alphabetical order. The authors dedicate this paper to the 2023 Turkey/Syria earthquake victims. We sincerely hope that advances in OR will play a role towards minimising the pain and suffering caused by this and future catastrophes.
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2.
  • Thielen, Sebastian M., et al. (författare)
  • Unitary coupled-cluster approach for the calculation of core-excited states and x-ray absorption spectra
  • 2021
  • Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 154:15
  • Tidskriftsartikel (refereegranskat)abstract
    • In this work, we present the core-valence separation (CVS) approximation applied to unitary coupled-cluster (UCC) theory for the calculation of core-excited states and the simulation of x-ray absorption spectroscopy (XAS). Excitation energies and oscillator strengths of small- to medium-sized organic molecules have been computed using the second-order and extended second-order UCC schemes (CVS-UCC2 and CVS-UCC2-x) as well as the third-order scheme (CVS-UCC3). All results are compared to the corresponding algebraic-diagrammatic construction methods and experimental data. The agreement between CVS-UCC and experimental data demonstrates its potential as a new approach for the calculation of XAS.
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