CUED Publications database

First-principles energetics of water: a many-body analysis

Gillan, MJ and Alfè, D and Bartók, AP and Csányi, G (2013) First-principles energetics of water: a many-body analysis.

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Abstract

Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for solid, liquid and cluster forms of water. We use a many-body separation of the total energy into its 1-body, 2-body (2B) and beyond-2-body (B2B) components to analyze the deficiencies of two popular DFT approximations. We show how machine-learning methods make this analysis possible for ice structures as well as for water clusters. We find that the crucial energy balance between compact and extended geometries can be distorted by 2B and B2B errors, and that both types of first-principles error are important.

Item Type: Article
Uncontrolled Keywords: cond-mat.mtrl-sci cond-mat.mtrl-sci
Subjects: UNSPECIFIED
Divisions: Div C > Applied Mechanics
Depositing User: Cron Job
Date Deposited: 07 Mar 2014 11:49
Last Modified: 22 Dec 2014 01:18
DOI: