car-parrinello molecular dynamics

Project Description:

please check the attachment. i did try to do the project but i am little bit confused , especially with the parts written in red color in the "project" file
i have also attached some articles and paper to short your time . please note that the file "main paper " the author used cpmd in their simulation. i wrote down the reason in the "project" file. the supplementary file gives you more details about the cpmd used in the simulation.

best regards
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