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CPMD-LDA

Fig. 5. Proton-proton pair correlation functions for classical protons at = 1 and various temperatures. Comparison between CEIMC and CPMD-LDA data... Fig. 5. Proton-proton pair correlation functions for classical protons at = 1 and various temperatures. Comparison between CEIMC and CPMD-LDA data...
In a recent work, Grossman and Mitas have proposed a strategy to correct ab-initio Molecular Dynamics energies with QMC [62]. This is however different from CEIMC because the nuclear degrees of freedom are still sampled on the basis of DFT forces. Therefore, when applied to metallic hydrogen, that method would have found the same liquid structure as obtained by CPMD-LDA [54]. [Pg.679]


See other pages where CPMD-LDA is mentioned: [Pg.89]    [Pg.677]   
See also in sourсe #XX -- [ Pg.677 ]




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