期刊
PHYSICAL REVIEW B
卷 61, 期 24, 页码 16430-16439出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.61.16430
关键词
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Within a density-functional context, the random-phase approximation (RPA) for 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 exchange-correlation energy: real-space cutoff of the spurious long-range contribution to the gradient expansion of the hole around an electron. The resulting density functional is nearly local and predicts a substantial correction 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 to chemical accuracy and to the RPA surface energy of a metal. A by-product of this work is a density functional for the system-averaged correlation hole within RPA.
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