Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 133, Issue 21, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3507916
Keywords
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Funding
- Ministry of Education, Culture, Sports, Science and Technology, Japan [21740228]
- Grants-in-Aid for Scientific Research [21740228] Funding Source: KAKEN
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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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