期刊
JOURNAL OF CHEMICAL PHYSICS
卷 133, 期 21, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3507916
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资金
- Ministry of Education, Culture, Sports, Science and Technology, Japan [21740228]
- Grants-in-Aid for Scientific Research [21740228] Funding Source: KAKEN
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]
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