Séminaire

Vendredi 16 Mai 2025 à 11h00.

Relativistic Hartree-Fock polaritonic methodology

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The use of light as a new tool to control and manipulate non-invasively molecular and material properties has recently opened a new field of research at the border between physics, chemistry and material science: polaritonic chemistry. When matter strongly couples to photons, new hybrid states (polaritons), having partial light and partial matter character, are formed.

Recently, the group of Prof. Affronte in Modena designed new experiments based on superconducting cavities, to couple electronic spins of single-molecule-magnets with the magnetic component of a quantum field. This opens doors to several technological applications (e.g. quantum computing).

In spite of the growing attention devoted to polaritonic phenomena, the underlying physics is still unclear.

Theoretically, much progress has been done in the field to try answering these questions. In fact, several ab initio quantum chemistry methods (DFT, CC, CI, etc.) have been extended to investigate molecular systems in strong light-matter coupling conditions.

In this seminar, a Relativistic Hartree-Fock theory for coupled electron-photon systems will be presented. Indeed, the inclusion of relativistic effects becomes crucial if heavy elements are present in the system and more generally if magnetic properties needs to be investigated. This is exactly the context of the experiments performed by Affronte’s group. During the talk, the proposed methodology will be explained and its application to small molecular systems containing heavy atom will be presented. Particular attention will be devoted to the analysis of the competition between relativistic and field induced effects.

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