Publicação
X-ray resonant Raman scattering Spectra simulation from first principles for Copper below the ionization threshold using high-performance computing
| Resumo: | The work performed on this thesis comes as part of the effort to further understand the highly convoluted structure present on Copper’s x-ray emission spectra, where, as with many other transition metals, a skewness can be observed on the K1 and K2 x-ray transition lines. These lines originate due to the radiative relaxation of the atom’s electronic structure post-ionization of inner shell electrons. One of the possible explanations for the observed skewness are Copper’s radiative transitions originating from its satellite states. Throughout this thesis, a study will be performed for the satellite states formed by the excitation of the inner-shell electrons, where a photoexcitation process occurs, as opposed to the ionization process that is usually considered in x-ray calculations, and all the consecutive radiative decay possibilities. Multiple atomic structure calculations will be performed using the ab initio state-ofthe- art Multiconfiguration Dirac-Fock General Matrix Elements (MCDFGME) code for different excited states configurations. The obtained results can then be used in the analysis of experimental data obtained with a High-Precision Double Crystal Spectrometer (DCS), using a synchrotron x-ray source. Due to the complexity of the calculations, the process can become substantial in terms of computational power and time. Therefore, a parallelized calculation deploying code, employing a Message Passing Interface (MPI) protocol and High Performance Computing, will be written as to be able to perform similar but more complex calculations using a supercomputer, such as the one in the University of Évora (OBLIVION). |
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| Autores principais: | Baptista, Gonçalo Garcês Sobreira Rodrigues |
| Assunto: | Radiative relaxation x-ray transition lines photoexcitation MCDFGME DCS High Performance Computing |
| Ano: | 2023 |
| País: | Portugal |
| Tipo de documento: | dissertação de mestrado |
| Tipo de acesso: | acesso aberto |
| Instituição associada: | Universidade Nova de Lisboa |
| Idioma: | inglês |
| Origem: | Repositório Institucional da UNL |
| Resumo: | The work performed on this thesis comes as part of the effort to further understand the highly convoluted structure present on Copper’s x-ray emission spectra, where, as with many other transition metals, a skewness can be observed on the K1 and K2 x-ray transition lines. These lines originate due to the radiative relaxation of the atom’s electronic structure post-ionization of inner shell electrons. One of the possible explanations for the observed skewness are Copper’s radiative transitions originating from its satellite states. Throughout this thesis, a study will be performed for the satellite states formed by the excitation of the inner-shell electrons, where a photoexcitation process occurs, as opposed to the ionization process that is usually considered in x-ray calculations, and all the consecutive radiative decay possibilities. Multiple atomic structure calculations will be performed using the ab initio state-ofthe- art Multiconfiguration Dirac-Fock General Matrix Elements (MCDFGME) code for different excited states configurations. The obtained results can then be used in the analysis of experimental data obtained with a High-Precision Double Crystal Spectrometer (DCS), using a synchrotron x-ray source. Due to the complexity of the calculations, the process can become substantial in terms of computational power and time. Therefore, a parallelized calculation deploying code, employing a Message Passing Interface (MPI) protocol and High Performance Computing, will be written as to be able to perform similar but more complex calculations using a supercomputer, such as the one in the University of Évora (OBLIVION). |
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