Simulating the Ghost: Quantum Dynamics of the Solvated Electron
Jingang Lan*, Venkat Kapil, Piero Gasparotto, Michele Ceriotti, Marcella Iannuzzi,and Vladimir V. Rybkin**
* J.L : jinggang.lan@chem.uzh.ch
** V.R : vladimir.rybkin@chem.uzh.ch
The data are for
Preprint: https://chemrxiv.org/articles/preprint/Simulating_the_Ghost_Quantum_Dynamics_of_the_Solvated_Electron/12551234/1
In this set of supplemental materials, we have included the neural network potential for bulk water, solvated electron. We also included the I-PI input files for classcial and quantum dynamics simulations as well as alchemy exchange simulations.
This folder contains all input files to reproduce all the simualtions carried out in the manuscirpt.
#i-pi_inputs:
I-PI inputs to generate the classcial and quamtum trajectories for both neat water and solvated electron
It also constains representative trajectroies, e.g. single-cavity and twin-cavity
#cp2k_input:
The hybrid functional calculations input to compute spin density with trajectories generated by neural network potential ( solvated electron potential)
#n2p2_inputs
All neural network potentials which are needed to generate all the results from the manuscript.
mp2 is for the neat bulk water, ump2 is for the solvated electron.
The ump2 potential is only valid for 47 water molecules with box lenght of 11.295 Angstrom