标签 Alibaba Cloud1 Atomic Orbtial Basis1 Car-Parrinello Molecular Dynamics1 chirpy1 deploy1 DFT2 DNS1 Domain1 Exchange-Corrlation Functional1 GTO1 Hartree-Fork1 Hellmann-Feynman Force1 Kohn-Sham1 LaTeX1 lighthouse1 Monkhorst-Pack Sampling1 Neutral Atomic Potential1 New Year Speech1 Norm-conserving pseudopotential(NCPP)1 Plane-wave Kohn-Sham Eq.1 President Xi1 Pseudo Potential1 Pulay Force1 PW921 ruby1 TFD2