Energy-optimized local exchange-correlation kernel for the lectron gas:application to van der Waals forces
Author(s)
Dobson, JF
Wang, J
Griffith University Author(s)
Year published
2000
Metadata
Show full item recordAbstract
We derive and parametrize a local, instantaneous exchange-correlation kernel fxc for the interacting electron gas. Our kernel is "energy optimized:" that is, it is chosen so that it leads, via the fluctuation-dissipation and adiabatic connection formulas, to an accurate correlation energy in the uniform electron gas. In this respect it differs from previous simplified kernels, which are typically optimized to provide accurate linear response at long wavelength. To the extent that it embodies relatively short-ranged correlation effects beyond the random phase approximation (RPA), we expect our kernel to be transferable to the ...
View more >We derive and parametrize a local, instantaneous exchange-correlation kernel fxc for the interacting electron gas. Our kernel is "energy optimized:" that is, it is chosen so that it leads, via the fluctuation-dissipation and adiabatic connection formulas, to an accurate correlation energy in the uniform electron gas. In this respect it differs from previous simplified kernels, which are typically optimized to provide accurate linear response at long wavelength. To the extent that it embodies relatively short-ranged correlation effects beyond the random phase approximation (RPA), we expect our kernel to be transferable to the calculation of beyond-RPA correlation effects in RPA-like codes for inhomogeneous systems. We apply it to calculate the van der Waals correlation energy between a pair of jellium slabs at all separations down to intimate contact.
View less >
View more >We derive and parametrize a local, instantaneous exchange-correlation kernel fxc for the interacting electron gas. Our kernel is "energy optimized:" that is, it is chosen so that it leads, via the fluctuation-dissipation and adiabatic connection formulas, to an accurate correlation energy in the uniform electron gas. In this respect it differs from previous simplified kernels, which are typically optimized to provide accurate linear response at long wavelength. To the extent that it embodies relatively short-ranged correlation effects beyond the random phase approximation (RPA), we expect our kernel to be transferable to the calculation of beyond-RPA correlation effects in RPA-like codes for inhomogeneous systems. We apply it to calculate the van der Waals correlation energy between a pair of jellium slabs at all separations down to intimate contact.
View less >
Journal Title
Physical Review B: Condensed Matter and Materials Physics
Volume
62
Publisher URI
Copyright Statement
© 2000 American Physical Society. Reproduced in accordance with the copyright policy of the publisher. This journal is available online - use hypertext links.
Subject
Physical sciences
Chemical sciences
Engineering