title: A van der Waals density functional study of ice Ih.
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.
authors.affiliation: WPI-Advanced Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan. ikutaro@wpi-aimr.tohoku.ac.jp
authors.forename: Ikutaro
authors.initials: I
authors.lastname: Hamada
mesh_terms: D057927:Hydrophobic and Hydrophilic Interactions; D007053:Ice; D011789:Quantum Theory
chemical_list: D007053:Ice