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Paola Gori-Giorgi

Publications and source records attributed to Paola Gori-Giorgi.

77 records · Page 5Linked to original sources

Pair distribution function of the spin-polarized electron gas: A first-principles analytic model for all uniform densities

We construct analytic formulas that represent the coupling-constant-averaged pair distribution function $\gxcav(r_s,ζ, k_Fu)$ of a uniform electron gas with density parameter $r_s =(9π/4)^{1/3}/k_F$ and relative spin polarization $ζ$ over the whole range $0<r_s<\infty$ and $-1<ζ<1$, with energetically-unimportant long range ($u\to \infty$) oscillations averaged out. The pair distribution function $g_{xc}$ at the physical coupling constant is then given by differentiation with respect to $r_s$. Our formulas are constructed using {\em only} known theoretical constraints plus the correlation energy $\ec(r_s,ζ)$, and accurately reproduce the $g_{xc}$ of the Quantum Monte Carlo method and of the fluctuation-dissipation theorem with the Richardson-Ashcroft dynamical local-field factor. Our $g_{xc}$ seems to be correct even in the high-density ($r_s\to 0$) and low-density ($r_s \to \infty$) limits. When the spin resolution of $\ec$ into $\uu$, $\dd$, and $\ud$ contributions is known, as it is in the high- and low-density limits, our formulas also yield the spin resolution of $g_{xc}$. We also analyze the kinetic energy of correlation into contributions from density fluctuations of various wavevectors.

cond-mat↗

Uniform electron gas from two-particle wavefunctions

An approximation for the unknown two-electron wavefunctions (geminals) of the interacting uniform electron gas is found, starting from the effective screened Coulomb potential proposed by Overhauser [Can. J. Phys. 73, 683 (1995)]. The short-range part (small electron-electron distances) of the corresponding pair density is in accurate agreement with the Quantum Monte Carlo results.

cond-mat↗

Short-range correlation in the uniform electron gas: Extended Overhauser model

We use the two-electron wavefunctions (geminals) and the simple screened Coulomb potential proposed by Overhauser [Can. J. Phys. 73, 683 (1995)] to compute the pair-distribution function for a uniform electron gas. We find excellent agreement with Quantum Monte Carlo simulations in the short-range region, for a wide range of electron densities. We are thus able to estimate the value of the second-order coefficient of the small interelectronic-distance expansion of the pair-distribution function. The results are generalized to the partially polarized gas.

cond-mat↗

Correlation energy, pair-distribution functions and static structure factors of jellium

We discuss and clarify a simple and accurate interpolation scheme for the spin-resolved electron static structure factor (and corresponding pair correlation function) of the 3D unpolarized homogeneous electron gas which, along with some analytic properties of the spin-resolved pair-correlation functions, we have just published. We compare our results with the very recent spin-resolved scheme by Schmidt et al., and focus our attention on the spin-resolved correlation energies and the high-density limit of the correlation functions.

cond-mat↗

Analytic structure factors and pair-correlation functions for the unpolarized homogeneous electron gas

We propose a simple and accurate model for the electron static structure factors (and corresponding pair-correlation functions) of the 3D unpolarized homogeneous electron gas. Our spin-resolved pair-correlation function is built up with a combination of analytic constraints and fitting procedures to quantum Monte Carlo data, and, in comparison to previous attempts (i) fulfills more known integral and differential properties of the exact pair-correlation function, (ii) is analytic both in real and in reciprocal space, and (iii) accurately interpolates the newest, extensive diffusion-Monte Carlo data of Ortiz, Harris and Ballone [Phys. Rev. Lett. 82, 5317 (1999)]. This can be of interest for the study of electron correlations of real materials and for the construction of new exchange and correlation energy density functionals.

cond-mat↗