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Let’s say a team of scientists have published the structure of a molecule they claim acts as a quantum amplifier.

Photons travel along a quantum channel carrying qubits in their polarization. The photon encounters a molecule (arbitrary n body system of nuclei and electrons) and is either scattered or absorbed.

In the case of a quantum amplifier, the type of transform afforded by this interaction would be akin to a digital filter. Presumably every molecule would have its own transfer function WHICH (here’s the kicker) we want to derive computationally as we can’t synthesize the molecule on our end.

I was wondering where we begin in determining how the spins, state, or general unique properties of the molecule alter the polarization, qubits, wavelength, frequency, etc of the resulting photon scattered or emitted.

What information that we can obtain via computer simulation alone, is needed to determine the polynomials used within the transfer function of our amplifier? (A complete molecular Hamiltonian? Wave Equation? Something else I’m neglecting?)

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