Long-range-corrected hybrids using a range-separated Perdew-Burke-Ernzerhof functional and random phase approximation correlation

Abstract

We build on methods combining a short-range density functional approximation with a long-range random phase approximation [B. G. Janesko, T. M. Henderson, and G. E. Scuseria, J. Chem. Phys. 130, 081105 (2009)] or second-order screened exchange [J. Paier et al., J. Chem. Phys. 132, 094103 (2010)] by replacing the range-separated local density approximation functional with a range-separated generalized gradient approximation functional in the short range. We present benchmark results that show a marked improvement in the thermodynamic tests over the previous local density approximation-based methods while retaining those methods' excellent performance in van der Waals interactions.