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Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew; Yue Wang · Physical review. B, Condensed matter · 1992

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We propose a simple analytic representation of the correlation energy ${\mathrm{\ensuremath{\varepsilon}}}_{\mathit{c}}$ for a uniform electron gas, as a function of density parameter ${\mathit{r}}_{\mathit{s}}$ and relative spin polarization \ensuremath{\zeta}. Within the random-phase approximation (RPA), this representation allows for the ${\mathit{r}}_{\mathit{s}}^{\mathrm{\ensuremath{-}}3/4}$ behavior as ${\mathit{r}}_{\mathit{s}}$\ensuremath{\rightarrow}\ensuremath{\infty}. Close agreement with numerical RPA values for ${\mathrm{\ensuremath{\varepsilon}}}_{\mathit{c}}$(${\mathit{r}}_{\mathit{s}}$,0), ${\mathrm{\ensuremath{\varepsilon}}}_{\mathit{c}}$(${\mathit{r}}_{\mathit{s}}$,1), and the spin stiffness ${\mathrm{\ensuremath{\alpha}}}_{\mathit{c}}$(${\mathit{r}}_{\mathit{s}}$)=${\mathrm{\ensuremath{\partial}}}^{2}$${\mathrm{\ensuremath{\varepsilon}}}_{\mathit{c}}$(${\mathit{r}}_{\mathit{s}}$, \ensuremath{\zeta}=0)/\ensuremath{\delta}${\mathrm{\ensuremath{\zeta}}}^{2}$, and recovery of the correct ${\mathit{r}}_{\mathit{s}}$ln${\mathit{r}}_{\mathit{s}}$ term for ${\mathit{r}}_{\mathit{s}}$\ensuremath{\rightarrow}0, indicate the appropriateness of the chosen analytic form. Beyond RPA, different parameters for the same analytic form are found by fitting to the Green's-function Monte Carlo data of Ceperley and Alder [Phys. Rev. Lett. 45, 566 (1980)], taking into account data uncertainties that have been ignored in earlier fits by Vosko, Wilk, and Nusair (VWN) [Can. J. Phys. 58, 1200 (1980)] or by Perdew and Zunger (PZ) [Phys. Rev. B 23, 5048 (1981)]. While we confirm the practical accuracy of the VWN and PZ representations, we eliminate some minor problems with these forms. We study the \ensuremath{\zeta}-dependent coefficients in the high- and low-density expansions, and the ${\mathit{r}}_{\mathit{s}}$-dependent spin susceptibility. We also present a conjecture for the exact low-density limit. The correlation potential ${\mathrm{\ensuremath{\mu}}}_{\mathit{c}}^{\mathrm{\ensuremath{\sigma}}}$(${\mathit{r}}_{\mathit{s}}$,\ensuremath{\zeta}) is evaluated for use in self-consistent density-functional calculations.

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APA 7

Perdew, J. P. & Wang, Y. (1992). Accurate and simple analytic representation of the electron-gas correlation energy. https://doi.org/10.1103/physrevb.45.13244

MLA

Perdew, John P, and Yue Wang. "Accurate and simple analytic representation of the electron-gas correlation energy." 1992. https://doi.org/10.1103/physrevb.45.13244.

Chicago

Perdew, John P. and Yue Wang. 1992. "Accurate and simple analytic representation of the electron-gas correlation energy.". https://doi.org/10.1103/physrevb.45.13244.

Harvard

Perdew, J. P. and Wang, Y. 1992, Accurate and simple analytic representation of the electron-gas correlation energy, Physical review. B, Condensed matter, available at: https://doi.org/10.1103/physrevb.45.13244 [Accessed 10 Aug. 2026].

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Titolo
Accurate and simple analytic representation of the electron-gas correlation energy
Autore / collaboratori
John P. Perdew; Yue Wang
Editore
Physical review. B, Condensed matter
Anno di pubblicazione
1992
Lingua
Inglés

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