Samples of the model systems examined in this work: (a) molecular crystal, (b) (6,6) SWNT fragment, (c) infinitely long (18,18) SWNT, and (d) liquid water. The ion is depicted in blue (green).
as functions of time for (a) and (b) in a simulation cell with 32 . There is no significant drift over these short trajectories.
[Eq. (8), in units of volt per per ] as the simulation cell size varies. Crosses: for an isolated , using maximally localized Wannier function. Solid line: linear fit to scaling behavior. Circle: [Eq. (6)] computed using directly (without using Wannier functions). Diamond and dashed line: for 32 and 256 (Ref. 70).
inside molecular crystals and SWNTs, in units of eV. Simulation cell sizes are in . The values in brackets are computed without the correction.
Mean in eV, accumulated using the PW91 functional with (without) the correction. is the number of water molecules in the simulation cell.
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