O hydrogen bonding in density-functional theory
- 15 April 1997
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 55 (16) , R10157-R10160
- https://doi.org/10.1103/physrevb.55.r10157
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.Keywords
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