Tuesday, August 28, 2012

1208.5277 (Tim Gould)

Beyond the RPA on the cheap: improved correlation energies with the
efficient "Radial Exchange Hole" kernel

Tim Gould
The "ACFD-RPA" correlation energy functional has been widely applied to a variety of systems to successfully predict energy differences, and less successfully predict absolute correlation energies. Here we present a parameter-free exchange-correlation kernel that systematically improves absolute correlation energies, while maintaining most of the good numerical properties that make the ACFD-RPA numerically tractable. The "RXH" kernel is constructed to approximate the true exchange kernel via a carefully weighted, easily computable radial averaging. Correlation energy errors of atoms with two to eighteen electrons show a thirteenfold improvement over the RPA and a threefold improvement over the related "PGG" kernel, for a mean absolute error of 13mHa or 5%. The average error is small compared to all but the most difficult to evaluate kernels. van der Waals $C_6$ coefficients are less well predicted, but still show improvements on the RPA, especially for highly polarisable Li and Na.
View original: http://arxiv.org/abs/1208.5277

No comments:

Post a Comment