What are some workarounds to simulating UV radiation

LAMMPS LAMMPS General Discussion
1

Hi all,

I was recently asked if LAMMPS can simulate UV radiation. Now I know LAMMPS can’t simulate photons but what would be some workarounds to mimic UV radiation?

I thought maybe using ReaxFF for bond breaking and adding some heat to the system or even maybe a low-energy PKA.

What would you all suggest?

Thanks,

Anastasis

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The best place to find this kind of information is searching the published literature and learn from what others have done.

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ReaxFF can effectively simulate infrared radiation by treating it as an electromagnetic field, thereby simulating the photothermal mechanism of infrared radiation.

However, the mechanism of ultraviolet radiation is more complex, involving both photochemical and photothermal mechanisms, and requires the use of TD-DFT for analysis.

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