title: Importance of van der Waals interactions in liquid water.
abstract: We present ab initio molecular dynamics studies on liquid water using density functional theory in conjunction with either dispersion-corrected atom-centered potentials or empirical van der Waals corrections. Our results show that improving the description of van der Waals interactions in DFT-GGA leads to a softening of liquid water's structure with higher mobility. The results obtained with dispersion-corrected atom-centered potentials are especially encouraging. In particular, the radial distribution functions are in better agreement with experiment, and the self-diffusion coefficient increases by more than three-fold compared with the one predicted by the BLYP functional. This work demonstrates that van der Waals interactions are essential in fine-tuning both structural and dynamical properties of liquid water.
authors.affiliation: Ecole Polytechnique Federale de Lausanne, CH-1015 Lausanne, Switzerland.
authors.forename: I-Chun
authors.initials: IC
authors.lastname: Lin
authors.forename: Ari P
authors.initials: AP
authors.lastname: Seitsonen
authors.forename: Maurício D
authors.initials: MD
authors.lastname: Coutinho-Neto
authors.forename: Ivano
authors.initials: I
authors.lastname: Tavernelli
authors.forename: Ursula
authors.initials: U
authors.lastname: Rothlisberger
mesh_terms: D004058:Diffusion; D006859:Hydrogen / Q000737:chemistry; D006860:Hydrogen Bonding; D007700:Kinetics; D010100:Oxygen / Q000737:chemistry; D017382:Reactive Oxygen Species / Q000737:chemistry; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D017382:Reactive Oxygen Species; D014867:Water; D006859:Hydrogen; D010100:Oxygen