Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session N00: Poster Session II (11:30am-2:30pm CST)
11:30 AM,
Wednesday, March 6, 2024
Room: Hall BC
Sponsoring
Unit:
APS/SPS
Abstract: N00.00367 : Simulations of Photochemistry Inside An Optical Resonator*
Presenter:
Landon Johnson
(North Dakota State University)
Authors:
Landon Johnson
(North Dakota State University)
Dmitri Kilin
(North Dakota State University)
The goal of this project is to create a publically available computational tool that can perform molecular dynamics (MD) within a Fabry-Pérot cavity while coupling the quantized electronic and photonic DoF. The electric dipole Hamiltonian is used perturbatively to capture this coupling under the framework of density functional theory. This allows for electronic transitions to occur "on-the-fly" during MD trajectories. The first model tested is H2+. Upon accurate reproduction of experimental photodissociation data, HF will be simulated. This will introduce asymmetry and far greater electronic complexity without moving beyond a diatomic molecule, and the plethora of data on HF will allow for the expansion of characteristics to be validated. Upon satisfactory performance with HF, various molecules with more than two atoms will be modeled to attempt simulations of laser chemical vapor deposition, exciton-polaritons, photovoltaics, etc.
*NSF-1944921
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