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Communication: Energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4810882· OSTI ID:1565006
 [1];  [2];  [2];  [1]
  1. Univ. College London, Bloomsbury (United Kingdom)
  2. Univ. of Cambridge (United Kingdom)
+ Show Author Affiliations

In this work, we show the feasibility of using quantum Monte Carlo (QMC) to compute benchmark energies for configuration samples of thermal-equilibrium water clusters and the bulk liquid containing up to 64 molecules. Evidence that the accuracy of these benchmarks approaches that of basis-set converged coupled-cluster calculations is noted. We illustrate the usefulness of the benchmarks by using them to analyze the errors of the popular BLYP approximation of density functional theory (DFT). Finally, the results indicate the possibility of using QMC as a routine tool for analyzing DFT errors for non-covalent bonding in many types of condensed-phase molecular system.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1565006
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 22 Vol. 138; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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Cited By (12)

Observation of the thermal influenced quantum behaviour of water near a solid interface journal May 2018
Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy journal January 2014
Energy benchmarks for water clusters and ice structures from an embedded many-body expansion journal September 2013
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures journal October 2013
Properties of reactive oxygen species by quantum Monte Carlo journal July 2014
The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water journal August 2014
Perspective: How good is DFT for water? journal April 2016
Communication: Variation after response in quantum Monte Carlo journal August 2016
Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water journal August 2013
First Principles Methods: A Perspective from Quantum Monte Carlo journal December 2013
Quantum Monte Carlo for Noncovalent Interactions: An Efficient Protocol Attaining Benchmark Accuracy text January 2014
The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water text January 2014

Figures / Tables (3)

FIG. 1(p. 3)figure FIG. 1
FIG. 2(p. 4)figure FIG. 2
FIG. 3(p. 4)figure FIG. 3

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