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physics.chem-ph2022★ 4 cited
Non-adiabatic Ring Polymer Molecular Dynamics in the Phase Space of the SU(N) Lie Group
Duncan Bossion, Sutirtha N. Chowdhury, Pengfei Huo
We derive the non-adiabatic ring polymer molecular dynamics (RPMD) approach in the phase space of the SU(N) Lie Group. This method, which we refer to as the spin mapping non-adiaba…
quant-ph2022★ 32 cited
Quasi-Diabatic Propagation Scheme for Simulating Polariton Chemistry
Deping Hu, Arkajit Mandal, Braden M. Weight +1
We generalize the quasi-diabatic (QD) propagation scheme to simulate the non-adiabatic polariton dynamics in molecule-cavity hybrid systems. The adiabatic-Fock states, which are th…