Format

Send to

Choose Destination
J Chem Phys. 2010 Dec 7;133(21):214503. doi: 10.1063/1.3507916.

A van der Waals density functional study of ice Ih.

Author information

1
WPI-Advanced Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan. ikutaro@wpi-aimr.tohoku.ac.jp

Abstract

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.

PMID:
21142304
DOI:
10.1063/1.3507916
[Indexed for MEDLINE]

Supplemental Content

Full text links

Icon for American Institute of Physics
Loading ...
Support Center