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tfmlaX authored May 29, 2024
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## Context

The MPS formalism can also be used for physical chemistry problems. One development done with the `MPSDynamics.jl` package is the introduction of a reaction coordinate tensor, allowing the system to be described in space [^chin_ESIPT_2024]. It can model an electronic system with discretized states being described along a reaction coordinate. The introduction of a reaction coordinate allows to recover the well-known doublewell viewpoint and wavepacket dynamics can be analyzed with the reduced density matrix.
The MPS formalism can also be used for physical chemistry problems. One development done with the `MPSDynamics.jl` package is the introduction of a reaction coordinate tensor, allowing the system to be described in space [^lede_ESIPT_2024]. It can model an electronic system with discretized states being described along a reaction coordinate. The introduction of a reaction coordinate allows to recover the well-known doublewell viewpoint and wavepacket dynamics can be analyzed with the reduced density matrix.

Here is an illustrative example of two electronic configurations undergoing a tautomerization : the enol named $|e\rangle$ and the keto named $|k\rangle$.
```math
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## Bibliography

[^chin_ESIPT_2024]:
[^lede_ESIPT_2024]:
> Le Dé, B.; Huppert, S.; Spezia, R.; Chin, A.W Extending Non-Perturbative Simulation Techniques for Open-Quantum Systems to Excited-State Proton Transfer and Ultrafast Non-Adiabatic Dynamics https://arxiv.org/abs/2405.08693

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