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

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-cl...

Full description

Saved in:
Bibliographic Details
Published inThe Journal of chemical physics Vol. 138; no. 22; p. 221102
Main Authors Alfè, D., Bartók, A. P., Csányi, G., Gillan, M. J.
Format Journal Article
LanguageEnglish
Published United States American Institute of Physics (AIP) 14.06.2013
Subjects
Benchmarking
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Computer simulation
Error analysis
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Mathematical analysis
Monte Carlo methods
Nanomaterials
Nanostructure
Online AccessGet full text
ISSN0021-9606
1089-7690
1089-7690
DOI10.1063/1.4810882

Cover

More Information
Summary: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). 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.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
None
USDOE Office of Science (SC)
AC05-00OR22725
ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/1.4810882