Small-gap compounds are ubiquitous in catalysis and d- and f-elementchemistry, but present a major challenge to conventional electronicstructure methods including semilocal density functional theory andlow-order many-body perturbation theory. There is mounting evidence that methods based on the random-phase approximation (RPA)can overcome these limitations and are accurate for diverse chemicalsystems independent of the gap. I will review recent developments of RPA-based methods, including efficient implementations, analyticalderivatives, and beyond-RPA approaches. The performance of thesemethods will be illustrated by applications to energetics andstructures of d- and f-element compounds and a variety of benchmarksincluding strong and weak chemical bonding.

Tackling small-gap compounds in electronic structure theory

248th National Meeting (2014)

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