Effects beyond the random-phase approximation in calculating the interaction between metal films

J Jung; P Garcia-Gonzalez; J F Dobson; R W Godby

doi:10.1103/PhysRevB.70.205107

Effects beyond the random-phase approximation in calculating the interaction between metal films

J Jung, P Garcia-Gonzalez, J F Dobson, R W Godby

Physics

Research output: Contribution to journal › Article › peer-review

Abstract

The performance of the adiabatic-connection fluctuation-dissipation theorem is discussed through the implementation of a non-local energy optimized exchange-correlation kernel to account for short-range correlation effects. We evaluate the jellium surface energy, through a painstaking extrapolation of single slab calculations, as well as the binding and interaction energies between two and three jellium slabs. Whereas total electron correlation energies are rather sensitive to the details of the kernel, any physically well-motivated approximation within our framework describes binding energies (including surface energies) within the same level of accuracy.

Original language	English
Article number	205107
Pages (from-to)	-
Number of pages	11
Journal	Physical Review B
Volume	70
Issue number	20
DOIs	https://doi.org/10.1103/PhysRevB.70.205107
Publication status	Published - Nov 2004

Bibliographical note

Keywords

DENSITY-FUNCTIONAL THEORY
EXCHANGE-CORRELATION ENERGY
ELECTRON-GAS
CORRELATION KERNEL
SURFACE-ENERGY
JELLIUM
ACCURACY
SYSTEMS
FORCES
PAIR

Access to Document

10.1103/PhysRevB.70.205107

Cite this

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title = "Effects beyond the random-phase approximation in calculating the interaction between metal films",

abstract = "The performance of the adiabatic-connection fluctuation-dissipation theorem is discussed through the implementation of a non-local energy optimized exchange-correlation kernel to account for short-range correlation effects. We evaluate the jellium surface energy, through a painstaking extrapolation of single slab calculations, as well as the binding and interaction energies between two and three jellium slabs. Whereas total electron correlation energies are rather sensitive to the details of the kernel, any physically well-motivated approximation within our framework describes binding energies (including surface energies) within the same level of accuracy.",

keywords = "DENSITY-FUNCTIONAL THEORY, EXCHANGE-CORRELATION ENERGY, ELECTRON-GAS, CORRELATION KERNEL, SURFACE-ENERGY, JELLIUM, ACCURACY, SYSTEMS, FORCES, PAIR",

author = "J Jung and P Garcia-Gonzalez and Dobson, {J F} and Godby, {R W}",

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AU - Garcia-Gonzalez, P

AU - Dobson, J F

AU - Godby, R W

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AB - The performance of the adiabatic-connection fluctuation-dissipation theorem is discussed through the implementation of a non-local energy optimized exchange-correlation kernel to account for short-range correlation effects. We evaluate the jellium surface energy, through a painstaking extrapolation of single slab calculations, as well as the binding and interaction energies between two and three jellium slabs. Whereas total electron correlation energies are rather sensitive to the details of the kernel, any physically well-motivated approximation within our framework describes binding energies (including surface energies) within the same level of accuracy.

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KW - ACCURACY

KW - SYSTEMS

KW - FORCES

KW - PAIR

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