H 2 O hydrogen bonding in density-functional theory
作者： D. R. Hamann
DOI: 10.1103/PHYSREVB.55.R10157
关键词: Energy functional 、 Bulk modulus 、 Sublimation (phase transition) 、 Hydrogen bond 、 Chemical bond 、 Thermodynamics 、 Electron 、 Materials science 、 Density functional theory 、 Lattice constant
摘要: 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.
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