Doctoral thesis

Modelling Excited States and Two-Photon Absorption Properties with Frozen Density Embedding Theory

ContributorsFu, Mingxueorcid
Number of pages147
Imprimatur date2023-12-13
Defense date2023-12-08

This thesis investigates the excited states properties within the framework of Frozen Density Embedding Theory (FDET), covering vertical excitation energy (one-photon absorption properties) and extending to two-photon absorption properties. Efforts are made to improve the accuracy of vertical excitation energy by examining the impact of state-specific polarisation from the environment. While achieving a small error in vertical excitation energy, the reliability of the utilized approximations in FDET is evaluated for the two-photon absorption cross section. The computational challenges associated with modeling this property are highlighted. Additionally, the importance of various environment-induced effects is addressed. Last but not least, the oscillation of the entangled two-photon absorption cross section, with time-frequency-entangled pairs, is explored with varying coherence time, and its relationship with the electronic structure of molecules is discussed.

  • Multiscle method
  • Two-photon absorption
  • Entangled two-photon absorption
  • State-specific polarisation
Research group
Citation (ISO format)
FU, Mingxue. Modelling Excited States and Two-Photon Absorption Properties with Frozen Density Embedding Theory. 2023. doi: 10.13097/archive-ouverte/unige:174458
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accessLevelPrivateaccessLevelPublic 01/01/2025
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Technical informations

Creation01/26/2024 2:32:16 PM
First validation01/29/2024 12:45:44 PM
Update time01/29/2024 12:45:44 PM
Status update01/29/2024 12:45:44 PM
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