Total recrute un Stagiaire – Quantum Computing and CO2 capture (H/F), France

Description du poste

Context and environment:

Therefore, understanding adsorptive capture mechanisms is crucial to develop more efficient ways to reduce the CO2 presence in the atmosphere. For that, investigating the interaction between a CO2 molecule and the adsorptive surface/system is a major topic of interest. Metal-organic frameworks (MOFs) are one of the most promising structures to capture CO2. MOFs are compounds characterized by metal ions which are coordinated to different organic ligands or groups. Due to the large number of active orbitals required, to adequately treat the adsorptive system it is difficult to compute such an interaction on a classical computer, opening an avenue to treat an interaction between carbon dioxide and a MOF with a quantum computer (QC).

Objectives, missions and activities:

We intend to treat the interaction between molecules and atoms within a Born-Oppenheimer approximation, followed by a selection of an active orbital space. TOTAL’s team already performed such a calculation for the CO2 molecule, taking into account 15 orbitals, simulated with 24 qubits of the Atos Quantum Learning Machine (QLM). Therefore, the first step will be performing a similar calculation for an isolated benzene ring. These calculations will be carried out on the QLM with a capacity of up to 40 qubits. The likely algorithm for the calculation of the benzene molecule will be the Variational Quantum Eigensolver (VQE), allowing the calculation of the ground state energy of benzene.

Connaissances et compétences qui seront développées à l’issue de ce stage:
– Quantum computing
– applied mathematics
– quantum science 

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