Density functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changes

Citation
Zd. Yan et al., Density functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changes, PHYS REV B, 61(24), 2000, pp. 16430-16439
Citations number
61
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
01631829 → ACNP
Volume
61
Issue
24
Year of publication
2000
Pages
16430 - 16439
Database
ISI
SICI code
0163-1829(20000615)61:24<16430:DFFSCA>2.0.ZU;2-F
Abstract
Within a density-functional context, the random-phase approximation (RPA) f or the correlation energy makes a short-range error that is well suited for correction by a local spin density or generalized-gradient approximation ( GGA). Here we construct a GGA for the short-range correction, following the same reliable procedure used earlier to construct the GGA for the whole ex change-correlation energy: real-space cutoff of the spurious long-range con tribution to the gradient expansion of the hole around an electron. The res ulting density functional is nearly local and predicts a substantial correc tion to the RPA correlation energy of an atom but very small corrections to the RPA atomization energy of a molecule, which may by itself come close t o "chemical accuracy" and to the RPA surface energy of a metal. A by-produc t of this work is a density functional for the system-averaged correlation hole within RPA.