The sublimation energy, lattice constants, and bulk modulus of a periodic model of the common phase of ice, Ih, vary dramatically when calculated with several commonly employed approximations to the electron exchange-correlation energy functional. Several gradient-corrected functionals give accurate descriptions of this hydrogen-bonded material.

• Received 16 January 1997

DOI:https://doi.org/10.1103/PhysRevB.55.R10157