Exploration of approximations of the kinetic-exchange-correlation energy

Susan B. Sinnott; Cynthia L. Kelchner; Andrew E. DePristo

doi:10.1063/1.465298

Exploration of approximations of the kinetic-exchange-correlation energy

Susan B. Sinnott, Cynthia L. Kelchner, Andrew E. DePristo

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2 Scopus citations

Abstract

We present the results of our work to estimate the many-body kinetic-exchange-correlation energy with a two-body approximation. The approximation does not use any adjustable parameters or any functional form. Results of this approximation used within the corrected effective medium method in place of exact numerical integration are provided for Ni, Cu, Rh, Pd, and Ag. Systems that are studied include diatomics, surfaces and the bulk lattice. Among the quantities calculated are surface energies, energies of formation for various bimetallic solids, and the barriers and predicted mechanism of the diffusion of Cu on Cu(100). Finally, we discuss the validity of approximating a many-body energy with a two-body function.

Original language	English (US)
Pages (from-to)	1816-1823
Number of pages	8
Journal	Journal of Chemical Physics
Volume	99
Issue number	3
DOIs	https://doi.org/10.1063/1.465298
State	Published - 1993

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.465298

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abstract = "We present the results of our work to estimate the many-body kinetic-exchange-correlation energy with a two-body approximation. The approximation does not use any adjustable parameters or any functional form. Results of this approximation used within the corrected effective medium method in place of exact numerical integration are provided for Ni, Cu, Rh, Pd, and Ag. Systems that are studied include diatomics, surfaces and the bulk lattice. Among the quantities calculated are surface energies, energies of formation for various bimetallic solids, and the barriers and predicted mechanism of the diffusion of Cu on Cu(100). Finally, we discuss the validity of approximating a many-body energy with a two-body function.",

author = "Sinnott, {Susan B.} and Kelchner, {Cynthia L.} and DePristo, {Andrew E.}",

year = "1993",

doi = "10.1063/1.465298",

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AU - Sinnott, Susan B.

AU - Kelchner, Cynthia L.

AU - DePristo, Andrew E.

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Y1 - 1993

N2 - We present the results of our work to estimate the many-body kinetic-exchange-correlation energy with a two-body approximation. The approximation does not use any adjustable parameters or any functional form. Results of this approximation used within the corrected effective medium method in place of exact numerical integration are provided for Ni, Cu, Rh, Pd, and Ag. Systems that are studied include diatomics, surfaces and the bulk lattice. Among the quantities calculated are surface energies, energies of formation for various bimetallic solids, and the barriers and predicted mechanism of the diffusion of Cu on Cu(100). Finally, we discuss the validity of approximating a many-body energy with a two-body function.

AB - We present the results of our work to estimate the many-body kinetic-exchange-correlation energy with a two-body approximation. The approximation does not use any adjustable parameters or any functional form. Results of this approximation used within the corrected effective medium method in place of exact numerical integration are provided for Ni, Cu, Rh, Pd, and Ag. Systems that are studied include diatomics, surfaces and the bulk lattice. Among the quantities calculated are surface energies, energies of formation for various bimetallic solids, and the barriers and predicted mechanism of the diffusion of Cu on Cu(100). Finally, we discuss the validity of approximating a many-body energy with a two-body function.

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JF - Journal of Chemical Physics

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Exploration of approximations of the kinetic-exchange-correlation energy

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