Header

UZH-Logo

Maintenance Infos

Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory


Del Ben, Mauro; Schoenherr, Mandes; Hutter, Juerg; VandeVondele, Joost (2013). Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory. Journal of Physical Chemistry Letters, 4(21):3753-3759.

Abstract

MP2 provides a good description of hydrogen bonding in water clusters and includes long-range dispersion interactions without the need to introduce empirical elements in the description of the interatomic potential. To assess its performance for bulk liquid water under ambient conditions, an isobaric-isothermal (NpT) Monte Carlo simulation at the second-order Moller-Plesset perturbation theory level (MP2) has been performed. The obtained value of the water density is excellent (1.02 g/mL), and the calculated radial distribution functions are in fair agreement with experimental data. The MP2 results are compared to a few density functional approximations, including semilocal functionals, hybrid functionals, and functionals including empirical dispersion corrections. These results demonstrate the feasibility of directly sampling the potential energy surface of condensed-phase systems using correlated wave function theory, and their quality paves the way for further applications.

Abstract

MP2 provides a good description of hydrogen bonding in water clusters and includes long-range dispersion interactions without the need to introduce empirical elements in the description of the interatomic potential. To assess its performance for bulk liquid water under ambient conditions, an isobaric-isothermal (NpT) Monte Carlo simulation at the second-order Moller-Plesset perturbation theory level (MP2) has been performed. The obtained value of the water density is excellent (1.02 g/mL), and the calculated radial distribution functions are in fair agreement with experimental data. The MP2 results are compared to a few density functional approximations, including semilocal functionals, hybrid functionals, and functionals including empirical dispersion corrections. These results demonstrate the feasibility of directly sampling the potential energy surface of condensed-phase systems using correlated wave function theory, and their quality paves the way for further applications.

Statistics

Citations

69 citations in Web of Science®
72 citations in Scopus®
Google Scholar™

Altmetrics

Downloads

147 downloads since deposited on 07 Jan 2014
62 downloads since 12 months
Detailed statistics

Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2013
Deposited On:07 Jan 2014 13:43
Last Modified:05 Apr 2016 17:20
Publisher:American Chemical Society
ISSN:1948-7185
Additional Information:This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry Letters, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/jz401931f.
Publisher DOI:https://doi.org/10.1021/jz401931f

Download

Download PDF  'Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory'.
Preview
Content: Accepted Version
Filetype: PDF
Size: 3MB
View at publisher
Download PDF  'Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory'.
Preview
Content: Supplemental Material
Filetype: PDF
Size: 387kB