Energetics and Dipole Moment of Transition Metal Monoxides by Quantum Monte Carlo

Details Energetics and Dipole Moment of Transition Metal Monoxides by Quantum Monte Carlo Energetics and Dipole Moment of Transition Metal Monoxides by Quantum Monte Carlo

2006-10-03

arxiv.org/abs/cond-mat/0610088v1

Physics

Condensed Matter

Materials Science

6 pages, 2 figures, submitted to Journal of Chemical Physics

Scientific paper

10.1063/1.2428294

The transition metal-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 we report on highly accurate first principles calculations of the properties of TM monoxide molecules within fixed-node Diffusion Monte Carlo and Reptation Monte Carlo.

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