Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice

✍ Scribed by Frédéric Labat; Claude Pouchan; Carlo Adamo; Gustavo E. Scuseria

• Publisher: John Wiley and Sons
• Year: 2011
• Tongue: English
• Weight: 319 KB
• Volume: 32
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.21801

✦ Synopsis

Abstract

We present a periodic density functional theory investigation of twoproton‐ordered phases of ice. Their equilibrium lattice parameters,relative stabilities, formation energies, and densities of states havebeen evaluated. Nine exchange‐correlation functionals, representativeof the generalized gradient approximation (GGA), global hybrids,range‐separated hybrids, meta‐GGA, and hybrid meta‐GGA families havebeen taken into account, considering two oxygen basis sets. Althoughthe hydrogen‐bond network of ice is well reproduced at the B3LYP,M06‐L, or LC‐ __w__PBE levels, formation energies are only correctlyevaluated with the two former functionals. Band gaps on the other handare only quantitatively reproduced at the B3LYP level. These resultsindicate that this last functional, a de facto reference formolecular calculations, gives in average the most accurate results forthe considered ice properties. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011