Communication: Energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water
Journal Article
·
· Journal of Chemical Physics
- Univ. College London, Bloomsbury (United Kingdom)
- Univ. of Cambridge (United Kingdom)
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, Vol. 138, Issue 22; ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
Cited by: 27 works
Citation information provided by
Web of Science
Web of Science
Similar Records
Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations
Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations
Benchmarking density functionals for hydrogen-helium mixtures with quantum Monte Carlo: Energetics, pressures, and forces
Journal Article
·
Mon Sep 14 00:00:00 EDT 2015
· Journal of Chemical Physics
·
OSTI ID:1565006
Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations
Journal Article
·
Thu Jul 09 00:00:00 EDT 2015
· Journal of Chemical Physics
·
OSTI ID:1565006
Benchmarking density functionals for hydrogen-helium mixtures with quantum Monte Carlo: Energetics, pressures, and forces
Journal Article
·
Tue Jan 19 00:00:00 EST 2016
· Physical Review B
·
OSTI ID:1565006
+1 more