Abstract
It is shown that the Parrinello–Rahman Lagrangian is obtained by assuming that (i) the cell inertia tensor is spherical and constant in time, and that (ii) the cell fluctuation motions are irrotational. A slightly different Lagrangian is suggested, arrived at by dropping the sphericity assumption in (i). A related metadynamics is also proposed, based on replacing by (ii) the various no-cell-rotation assumptions that are customarily used. Finally, a zero-temperature, scale-bridging relation is proposed between the intermolecular potential and the macroscopic stored-energy mapping.
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