Lattice match in density functional calculations: ice Ihvs.β-AgI

Abstract

Density functional optimizations of the crystal parameters of ice Ih and β-AgI imply lattice mismatches of 4.2 to 7.9%, in a survey of eight common, approximate (non-hybrid) functionals, too large to allow a meaningful contribution from Density Functional Theory to the discussion of the significance of lattice match in ice nucleation.