Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

M. J. Gillan*, F. R. Manby, M. D. Towler, D. Alfe

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

56 Citations (Scopus)

Abstract

We present a detailed study of the energetics of water clusters (H2O)(n) with n

Original languageEnglish
Article number244105
Number of pages14
JournalJournal of Chemical Physics
Volume136
Issue number24
DOIs
Publication statusPublished - 28 Jun 2012

Keywords

  • POTENTIAL-ENERGY SURFACE
  • LIQUID WATER
  • INITIO MOLECULAR-DYNAMICS
  • 1ST PRINCIPLES
  • FITTING APPROXIMATIONS
  • TRANSFERABLE INTERACTION MODELS
  • PLESSET PERTURBATION-THEORY
  • WAVE-FUNCTIONS
  • AB-INITIO
  • BONDING PROPERTIES

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