Transition metal oxides using quantum Monte Carlo

Details Transition metal oxides using quantum Monte Carlo Transition metal oxides using quantum Monte Carlo

2007-06-22

arxiv.org/abs/0706.3380v1

Physics

Condensed Matter

Strongly Correlated Electrons

20 pages, 4 figures, to appear as a topical review in J. Physics: Condensed Matter

Scientific paper

10.1088/0953-8984/19/34/343201

The transition metal-oxygen bond appears 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 strongly depend on fine details of the TM-O bond and intricate correlation effects, which make accurate calculations of their properties very challenging. We present quantum Monte Carlo, an explicitly correlated class of methods, to improve the accuracy of electronic structure calculations over more traditional methods like density functional theory. We find that unlike s-p type bonding, the amount of hybridization of the d-p bond in TM-O materials is strongly dependant on electronic correlation.

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