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lacourjansenlab / NISE_2017

This is the current development version of a quantum classical package for calculating coherent multidimensional spectra (as FTIR, SFG, 2DIR, 2DES, 2DSFG, and F-2DES).
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CG-2DES #7

Closed GHlacour closed 2 months ago

GHlacour commented 1 year ago

Is your feature request related to a problem? Please describe. We need a code for describing bigger systems where the energy is clearly funnelled in one direction.

Describe the solution you'd like We want to make a coarse grained 2DES where transfer between segments may be treated by MCFRET or other approximations

Describe alternatives you've considered Full 2DES is possible, but does not give correct thermalisation

Additional context None.

GHlacour commented 2 months ago

Task completed and paper published as https://doi.org/10.1021/acs.jctc.4c00413