Structural Properties of Liquid Water and Ice Ih from Ab-Initio Molecular Dynamics with a Non-Local Correlation Functional

Structural Properties of Liquid Water and Ice Ih from Ab-Initio Molecular Dynamics with a Non-Local Correlation Functional

Equilibrium Born-Oppenheimer molecular dynamics simulations have been performed in the canonical ensemble to investigate the structural properties of liquid water and ice Ih (hexagonal ice) at 298 and 273 K, respectively, using a state-of-the-art non-local correlation functional, whilst size effects...

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Bibliographic Details
Main Author: Niall J. English
Format: Article
Language:English
Published: MDPI AG 2015-08-01
Series:Energies
Subjects:
molecular dynamics
structural properties
water
ice
Online Access:http://www.mdpi.com/1996-1073/8/9/9383

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