Density-functional correction of random-phase-approximation correlation with results for jellium surface energies

Physical Review B 59, 10461 (1999)

Density-functional correction of random-phase-approximation correlation with results for jellium surface energies

S. Kurth, J.P. Perdew

Since long-range electron-electron correlation is treated properly in the random phase approximation ͑RPA͒, we define short-range correlation as the correction to the RPA. The effects of short-range correlation are investigated here in the local spin density ͑LSD͒ approximation and the generalized gradient approximation GGA͒. Results are presented for atoms, molecules, and jellium surfaces. It is found that ͑(1͒) short-range correlation energies are less sensitive to the inclusion of density gradients than are full correlation energies, and (2͒) short-range correlation makes a surprisingly small contribution to surface and molecular atomization energies. In order to improve the accuracy of electronic-structure calculations, we therefore combine a GGA treatment of short-range correlation with a full RPA treatment of the exchange-correlation energy. This approach leads to jellium surface energies close to those of the LSD approximation for exchange and correlation together ͑but not for each separately.

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http://dx.doi.org/10.1103/PhysRevB.59.10461

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