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

被引：42

作者：

Kolb, Brian ^{[1
]}

Thonhauser, T. ^{[1
]}

机构：

[1] Wake Forest Univ, Dept Phys, Winston Salem, NC 27109 USA

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 04期

关键词：

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

D O I：

10.1103/PhysRevB.84.045116

中图分类号：

T [工业技术];

学科分类号：

08 ;

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.

引用

页数：6

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