Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2011-06-23
Phys. Rev. B 84, 045116 (2011)
Physics
Condensed Matter
Soft Condensed Matter
Supplementary material available
Scientific paper
10.1103/PhysRevB.84.045116
We present results for a density functional theory study of small water clusters and hexagonal ice Ih, using the van der Waals density functional (vdW-DF). In particular, we examine energetic, structural, and vibrational properties of these systems. Our results exhibit excellent agreement with both experiment and quantum-chemistry calculations and show a systematic and consistent improvement over standard exchange-correlation functionals---making vdW-DF a promising candidate for resolving longstanding difficulties with density functional theory in describing water. In addition, by comparing our vdW-DF results with quantum-chemistry calculations and other standard exchange-correlation functionals, we shed light on the question of why standard functionals often fail to describe these systems accurately.
Kolb Brian
Thonhauser T.
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