Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo

Lucas K. Wagner, Lubos Mitas

Research output: Contribution to journalArticlepeer-review

Abstract

The transition metal (TM) oxygen bond appears very prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants, contain this bond in some form. Many of these materials' properties depend strongly on fine details of the TM-O bond, which makes accurate calculations of their properties very challenging. Here the authors report on highly accurate first principles calculations of the properties of TM monoxide molecules within fixed-node diffusion Monte Carlo and reptation Monte Carlo.

Original languageEnglish (US)
Article number034105
JournalJournal of Chemical Physics
Volume126
Issue number3
DOIs
StatePublished - 2007
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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