Assessment of a density functional with full exact exchange and balanced non-locality of correlation

Abstract

The recently proposed non-local functional of Perdew, Staroverov, Tao, and Scuseria (PSTS) [Phys. Rev. A 78, 052513 (2008)] belongs to the general family of local hybrids and hyper-generalized gradient approximations for the ground-state exchange-correlation energy. It is distinguished from other functionals of this family by the use of formally full exact exchange, balanced non-locality of correlation, and satisfaction of many exact constraints. We report here a self-consistent, generalized Kohn–Sham implementation of PSTS using the exact exchange energy density in the less-than-optimal conventional gauge. We extensively benchmark this version of PSTS for a series of properties against other well-established density functional approximations. It is shown that PSTS in the conventional gauge performs well for most of the properties under study.

Keywords:

• density functional
• local hybrid

Acknowledgements

CAJH thanks Dr Thomas Henderson for helpful discussions. This work was supported by NSF under grants DMR-0501588 (JPP) and CHE-0807194 (GES), the Welch Foundation (C-0036), and by the Shared University Grid at Rice funded by NSF under grant EIA-0216467, and a partnership between Rice University, Sun Microsystems, and Sigma Solutions, Inc. One of the authors (BGJ) additionally acknowledges a training fellowship from the National Library of Medicine to the Keck Center for Interdisciplinary Bioscience Training of the Gulf Coast Consortium (NLM grant No. 5T15LM07093).