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sharc-md / sharc

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
https://www.sharc-md.org
GNU General Public License v3.0
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Inquiry Regarding SHARC Simulation for Extended Time Scales #111

Open lukhman9020 opened 2 months ago

lukhman9020 commented 2 months ago

Dear Sir, I'm currently working in organic molecules exhibiting excited state dynamics within the 3ns-10ns range. I've noticed SHARC simulations typically cap at 1000 fs. Could we potentially modify the Python script to extend simulations?. I eagerly await your response.

Warm regards, LUKHMANUL HAKEEM K.

maisebastian commented 2 months ago

In principle, one can run SHARC simulations as long as one wants. However, if you couple SHARC to ab initio methods, then the cost and waiting time will be extremely high. If one time step takes 1 min (which is very fast even for TDDFT), then computing 1ns (2mio steps) would take 4 years. Such simulation times might be possible with LVC models, but it is unlikely that they can accurately capture all aspects of the dynamics at these time scales.

Best, Sebastian

lukhman9020 commented 2 months ago

In principle, one can run SHARC simulations as long as one wants. However, if you couple SHARC to ab initio methods, then the cost and waiting time will be extremely high. If one time step takes 1 min (which is very fast even for TDDFT), then computing 1ns (2mio steps) would take 4 years. Such simulation times might be possible with LVC models, but it is unlikely that they can accurately capture all aspects of the dynamics at these time scales.

Best, Sebastian

Thank for your reply.