H2O hydrogen bonding in density-functional theory
Abstract
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.
- Publication:
-
Physical Review B
- Pub Date:
- April 1997
- DOI:
- 10.1103/PhysRevB.55.R10157
- Bibcode:
- 1997PhRvB..5510157H