Details
| Original language | English |
|---|---|
| Pages (from-to) | 13431-13437 |
| Number of pages | 7 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 61 |
| Issue number | 20 |
| Publication status | Published - 15 May 2000 |
| Externally published | Yes |
Abstract
Within density functional theory, a coordinate-scaling relation for the coupling-constant dependence of the exchange-correlation kernel (Formula presented) is utilized to express the correlation energy of a many-electron system in terms of (Formula presented) As a test of several of the available approximations for the exchange-correlation kernel, or equivalently the local-field factor, we calculate the uniform-gas correlation energy. While the random phase approximation (Formula presented) 0) makes the correlation energy per electron too negative by about 0.5 eV, the adiabatic local-density approximation (Formula presented) 0)] makes a comparable error in the opposite direction. The adiabatic nonlocal approximation (Formula presented) 0)] reduces this error to about 0.1 eV, and inclusion of the full frequency dependence (Formula presented) in an approximate parametrization reduces it further to less than 0.02 eV. We also report the wave-vector analysis and the imaginary-frequency analysis of the correlation energy for each choice of kernel.
ASJC Scopus subject areas
- Materials Science(all)
- Electronic, Optical and Magnetic Materials
- Physics and Astronomy(all)
- Condensed Matter Physics
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In: Physical Review B - Condensed Matter and Materials Physics, Vol. 61, No. 20, 15.05.2000, p. 13431-13437.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Electron correlation energies from scaled exchange-correlation kernels
T2 - Importance of spatial versus temporal nonlocality
AU - Lein, Manfred
AU - Gross, E. K. U.
N1 - Copyright: Copyright 2017 Elsevier B.V., All rights reserved.
PY - 2000/5/15
Y1 - 2000/5/15
N2 - Within density functional theory, a coordinate-scaling relation for the coupling-constant dependence of the exchange-correlation kernel (Formula presented) is utilized to express the correlation energy of a many-electron system in terms of (Formula presented) As a test of several of the available approximations for the exchange-correlation kernel, or equivalently the local-field factor, we calculate the uniform-gas correlation energy. While the random phase approximation (Formula presented) 0) makes the correlation energy per electron too negative by about 0.5 eV, the adiabatic local-density approximation (Formula presented) 0)] makes a comparable error in the opposite direction. The adiabatic nonlocal approximation (Formula presented) 0)] reduces this error to about 0.1 eV, and inclusion of the full frequency dependence (Formula presented) in an approximate parametrization reduces it further to less than 0.02 eV. We also report the wave-vector analysis and the imaginary-frequency analysis of the correlation energy for each choice of kernel.
AB - Within density functional theory, a coordinate-scaling relation for the coupling-constant dependence of the exchange-correlation kernel (Formula presented) is utilized to express the correlation energy of a many-electron system in terms of (Formula presented) As a test of several of the available approximations for the exchange-correlation kernel, or equivalently the local-field factor, we calculate the uniform-gas correlation energy. While the random phase approximation (Formula presented) 0) makes the correlation energy per electron too negative by about 0.5 eV, the adiabatic local-density approximation (Formula presented) 0)] makes a comparable error in the opposite direction. The adiabatic nonlocal approximation (Formula presented) 0)] reduces this error to about 0.1 eV, and inclusion of the full frequency dependence (Formula presented) in an approximate parametrization reduces it further to less than 0.02 eV. We also report the wave-vector analysis and the imaginary-frequency analysis of the correlation energy for each choice of kernel.
UR - http://www.scopus.com/inward/record.url?scp=0000010067&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.61.13431
DO - 10.1103/PhysRevB.61.13431
M3 - Article
AN - SCOPUS:0000010067
VL - 61
SP - 13431
EP - 13437
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 1098-0121
IS - 20
ER -