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

Article

关键词: GENERALIZED GRADIENT APPROXIMATION;    1ST PRINCIPLES SIMULATIONS;    STACKING INTERACTIONS;    DIPOLE-MOMENT;    AB-INITIO;    ACCURATE;    MODELS;   

DOI  :  10.1103/PhysRevB.84.045116

来源: SCIE

【 摘 要 】

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 showa 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.

【 授权许可】

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