Coherent Control with Modified Vacuum Fields

Simulating Quantum Effects in Electronic Strong Coupling We investigate and compare simulations of the collective coupling of an ensemble of molecules to a cavity field using semi-classical hybrid quantum mechanics/molecular mechanics (QM/MM) and multi-configuration time-dependent Hartree (MCTDH) approaches. We aim to validate the semi-classical molecular dynamics (MD) and assess the role of quantum effects in the relaxation processes. Initially, we considered a diatomic CO molecule and optimized its equilibrium geometry at the electronic ground state using the CCSD/aug-cc-pVDZ level of theory with the G09 program. The first six singlet low-lying electronic states were calculated using the CASSCF (14,10) ab initio quantum chemistry method along the CO internuclear distance. We then constructed the Tavis-Cummings model Hamiltonian by considering the ground and first excited electronic states of the CO molecule within the rotating wave approximation. Simulations were performed using both QM/MM and MCTDH approaches. Our simulations show that the results are qualitatively in agreement when a single CO molecule is coupled to the cavity mode. The project involving multiple molecules is still in progress.

Not scheduled

20m

Albano 3: 5203 - Floor 5 Large Lunch Room (44 seats) (Albano Building 3)

Poster Poster session

Speakers

Dr Arun Kanakati (University of Jyvaskyla) Gerrit Groenhof (University of Jyvaskyla)