Published June 28, 2021
| Version v1
Dataset
Open
DC-FSSH trajectory for 10D SBH model
Description
It contains H5MD files for 2000 DC-FSSH trajectories for 10 Dimensional Spin-Boson Hamiltonian with energy based SDM decoherence correction scheme with timestep 0.5 fs. The simulations are performed using Newton-X NS.
Notes
The 10 Dimensional SBH model is designed by Debye spectral density with
N = 10 ! Number of HO bath modes
Mass = 1.0 ! Mass of Harmonic Oscillator (amu)
E0 = 0.02 ! Energy bias (au.)
DiaCoup = 0.001 ! Diabatic Coupling (a.u.)
WMAX = 3100.0 ! Maximum Frequency (cm-1)
WC = WMAX/3.0 ! Cut-Off Frequency
ER = 0.0125 ! Reorganization energy
Files
Files
(10.5 GB)
| Name | Size | |
|---|---|---|
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md5:ac9f0880c8f6f30e8bef3a4a03dbed1a
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10.5 GB | Download |