Isobaric-Isothermal Monte Carlo Simulations of Bulk Liquid Water from MP2 and RPA Theory (MC Trajectories Data Download)

DOI

Methods based on the second order Møller–Plesset perturbation theory (MP2) and the Random Phase Approximation (RPA) have emerged as practicable and reliable approaches to improve the accuracy of density functional approximations for first principle atomistic simulations. Such approaches are in fact capable to account ab-initio for non-local dynamical electron correlation effects, which play a fundamental role, for example, in the description of non-bonded interactions. To assess the performance of MP2 and RPA for real applications, isobaric-isothermal Monte Carlo simulations have been performed to study the structural properties of bulk liquid water under ambient conditions. The choice of bulk liquid water as benchmark system is motivated by the complicated nature of the intermolecular interactions, where repulsion, polarization, hydrogen bonding and van der Waals forces play an important role and are particularly difficult to reproduce accurately in atomistic models. The results demonstrate the feasibility of such approaches which open the way for further applications.

Identifier
DOI https://doi.org/10.24435/materialscloud:2017.0007/v1
Related Identifier https://doi.org/10.1021/jz401931f
Related Identifier http://pubs.acs.org/doi/abs/10.1021/jz401931f
Related Identifier https://doi.org/10.1021/jz501672u
Related Identifier http://pubs.acs.org/doi/abs/10.1021/jz501672u
Related Identifier https://doi.org/10.1063/1.4927325
Related Identifier http://aip.scitation.org/doi/abs/10.1063/1.4927325
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:m5-7p
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:14
Provenance
Creator Del Ben, Mauro; VandeVondele, Joost; Hutter, Juerg
Publisher Materials Cloud
Contributor Del Ben, Mauro; VandeVondele, Joost
Publication Year 2017
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/gzip; text/markdown
Discipline Materials Science and Engineering