2016
DOI: 10.3384/diss.diva-124272
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X-ray spectroscopies through damped linear response theory

Abstract: In order to reach a fundamental understanding of interactions between electromagnetic radiation and molecular materials, experimental measurements need to be supplemented with theoretical models and simulations. With the use of this combination, it is possible to characterize materials in terms of, e.g., chemical composition and molecular structure, as well as achieve time-resolution in studies of chemical reactions. This doctoral thesis focuses on the development and evaluation of theoretical methods with whi… Show more

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Cited by 2 publications
(1 citation statement)
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“…This can also be done using frozen core or valence orbitals, with core-valence contribution being the remaining MP2 energy of the full-space calculation. 98 As seen in Fig. 7, the largest difference lies in the corevalence correlation contribution of the delocalized CH, which is about 9 eV larger than the near-zero core-valence contributions of the ground state and localized CH.…”
Section: Post-hartree-fock Methods and The Influence Of Electron Corr...mentioning
confidence: 82%
“…This can also be done using frozen core or valence orbitals, with core-valence contribution being the remaining MP2 energy of the full-space calculation. 98 As seen in Fig. 7, the largest difference lies in the corevalence correlation contribution of the delocalized CH, which is about 9 eV larger than the near-zero core-valence contributions of the ground state and localized CH.…”
Section: Post-hartree-fock Methods and The Influence Of Electron Corr...mentioning
confidence: 82%