The random phase approximation applied to ice

Autor(en)

M. Macher, J. Klimes, C. Franchini, G. Kresse

Abstrakt

Standard density functionals without van der Waals interactions yield an unsatisfactory description of ice phases, specifically, high density phases occurring under pressure are too unstable compared to the common low density phase I h observed at ambient conditions. Although the description is improved by using functionals that include van der Waals interactions, the errors in relative volumes remain sizable. Here we assess the random phase approximation (RPA) for the correlation energy and compare our results to experimental data as well as diffusion Monte Carlo data for ice. The RPA yields a very balanced description for all considered phases, approaching the accuracy of diffusion Monte Carlo in relative energies and volumes. This opens a route towards a concise description of molecular water phases on surfaces and in cavities.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Universität Wien, Center for Computational Materials Science, CMS

Journal

Journal of Chemical Physics

Band

140

Anzahl der Seiten

10

ISSN

0021-9606

DOI

https://doi.org/10.1063/1.4865748

Publikationsdatum

02-2014

Peer-reviewed

Ja

ÖFOS 2012

103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik

Schlagwörter

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/8b907233-9818-47f6-8e8e-91d6cd336376