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These are codes to perform quantum dynamics simulation to study the photoisomerization of the retinal chromophore in rhodopsin in both field-free space as well as in cavity-QED. (References: J. Phys. Chem. B, 121, 2017; Chemical Physics 186, 1994; J. Phys. Chem. Lett. 11, 2020; Chemical Physics Letters, 486, 2009.)
marwafar/Photoisomerization
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Quantum dynamics of the photoisomerization of Rh in field-free space. The model consists of two electronic states and two degrees of freedom (the isomerization coordinate (\theta) and the C=C stretch (x)). a) initial-wf.py: compute the initial wavefunction Psi(\theta,x,t_0). b) propagation.py: Computes the wavefunction Psi(theta,x,t) at each time step by solving the time-dependent Schrodinger equation numerically exact and exports the time evolution of: 1- The population of the electronic states in the adiabatic representation. 2- The population of the electronic states in the diabatic representation. 3- The probability of cis and trans isomers in the adiabatic ground and excited state.
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These are codes to perform quantum dynamics simulation to study the photoisomerization of the retinal chromophore in rhodopsin in both field-free space as well as in cavity-QED. (References: J. Phys. Chem. B, 121, 2017; Chemical Physics 186, 1994; J. Phys. Chem. Lett. 11, 2020; Chemical Physics Letters, 486, 2009.)
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