Mauro Del Ben^1*, Joost VandeVondele^2*, Juerg Hutter³

1 Computational Research Division, Lawrence Berkeley National Laboratory

2 Scientific software & Libraries Unit, CSCS, ETH Zurich

3 Department of Chemistry, University of Zurich

* Corresponding authors emails: mdelben@lbl.gov, joost.vandevondele@cscs.ch

DOI10.24435/materialscloud:2017.0007/v1 [version v1]

Publication date: Nov 28, 2017

How to cite this record

Mauro Del Ben, Joost VandeVondele, Juerg Hutter, Isobaric-Isothermal Monte Carlo Simulations of Bulk Liquid Water from MP2 and RPA Theory (MC Trajectories Data Download), Materials Cloud Archive 2017.0007/v1 (2017), https://doi.org/10.24435/materialscloud:2017.0007/v1

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
MC-MP2.tar.gz MD5md5:a530069f314986fc18979eae603568bb	15.9 MiB	Contains the MP2 results for the NpT-MC simulation of bulk liquid water (p=1bar ; T=295K). The file with extension .xyz .cell and .ener contain the coordinates (xyz format), cell parameters and energies information obtained from the simulation. Note that the information of a given frame is reported in the file only if the MC move is accepted. The MC simulation has been performed by employing presampling of moves, the .ener file reports both the MP2 (exact) and approximated potential (approx, used for the presampling) energies for each accepted move.
MC-RPA.tar.gz MD5md5:2dbfe1e8b983c636d5b80604d3163ab3	29.3 MiB	Contains the RPA results for the NpT-MC simulation of bulk liquid water (p=1bar ; T=295K). The file with extension .xyz .cell and .ener contain the coordinates (xyz format), cell parameters and energies information obtained from the simulation. Note that the information of a given frame is reported in the file only if the MC move is accepted. The MC simulation has been performed by employing presampling of moves, the ener file reports both the RPA (exact) and approximated potential (approx, used for the presampling) energies for each accepted move.

License

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External references

Keywords

MP2 RPA Monte Carlo Simulations Bulk Liquid Water Isobaric-Isothermal (NpT) MARVEL