van der Waals density functional study of energetic, structural, and vibrational properties of small water clusters and ice

B Kolb, T Thonhauser - Physical Review B—Condensed Matter and Materials …, 2011 - APS
Physical Review B—Condensed Matter and Materials Physics, 2011APS
We present results for a density functional theory study of small water clusters and
hexagonal ice I h, 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 …
We present results for a density functional theory study of small water clusters and hexagonal ice , 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.
American Physical Society
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