A van der Waals density functional study of ice Ih

被引：35

作者：

Hamada, Ikutaro ^{[1
]}

机构：

[1] Tohoku Univ, WPI Adv Inst Mat Res, Sendai, Miyagi 9808577, Japan

来源：

JOURNAL OF CHEMICAL PHYSICS | 2010年 / 133卷 / 21期

关键词：

GENERALIZED GRADIENT APPROXIMATION; WATER; PSEUDOPOTENTIALS; LIQUID;

D O I：

10.1063/1.3507916

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density functional theory with the van der Waals density functional (vdW-DF) is used to calculate equilibrium crystal structure, binding energy, and bulk modulus of ice Ih. It is found that although it overestimates the equilibrium volume, vdW-DF predicts accurate binding energy of ice Ih, as compared with high level quantum chemistry calculations and experiment. Inclusion of the nonlocal correlation, i.e., van der Waals interaction, leads to an overall improvement over the standard generalized gradient approximation in describing water ice. (C) 2010 American Institute of Physics. [doi:10.1063/1.3507916]

引用

页数：4

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