Authors
Robert A DiStasio, Biswajit Santra, Zhaofeng Li, Xifan Wu, Roberto Car
Publication date
2014/8/28
Journal
The Journal of chemical physics
Volume
141
Issue
8
Publisher
AIP Publishing
Description
In this work, we report the results of a series of density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of exchange-correlation (XC) functionals to investigate the individual and collective effects of exact exchange (Exx), via the PBE0 hybrid functional, non-local van der Waals/dispersion (vdW) interactions, via a fully self-consistent density-dependent dispersion correction, and an approximate treatment of nuclear quantum effects, via a 30 K increase in the simulation temperature, on the microscopic structure of liquid water. Based on these AIMD simulations, we found that the collective inclusion of Exx and vdW as resulting from a large-scale AIMD simulation of (H 2 O) 128 significantly softens the structure of ambient liquid water and yields an oxygen-oxygen structure factor, S OO (Q), and corresponding oxygen-oxygen radial distribution function …
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