[DFTB-Plus-User] The anharmonic description using DFTB

전영인 yijhon at uos.ac.kr
Wed Dec 4 02:06:15 CET 2019


I'd like to know whether DFTB is suitable to the description of the anharmonic behavior and/or bond breaking of crystals.

I suppose that DFTB may be parameterized to be appropriate to the state at and/or around the equilibrium.

I want to investigate the tensile breaking of graphene using DFTB. 

Would you indicate what C-C parameter set should be recommendable to this study? How about pbc-0-3 set or cpmd (scc) set?

Thank you for your answers in advance.

Best regards,


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