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Simple dynamic exchange-correlation kernel of the uniform electron gas  [PDF]
Lucian A. Constantin,J. M. Pitarke
Physics , 2007, DOI: 10.1103/PhysRevB.75.245127
Abstract: We propose a simple dynamic exchange-correlation kernel of the uniform electron gas. We model the reduction of the electron-electron interaction due to short-range exchange-correlation effects by introducing a frequency-dependent error-function effective interaction. By imposing the fulfillment of the compresibility and the third-frequency-moment sum rules, as well as the correct asymptotic behavior at large wave vectors, we find an accurate and simple dynamic exchange-correlation kernel that accurately reproduces the wave-vector analysis and the imaginary-frequency analysis of the correlation energy of the uniform electron gas.
Quantum Monte Carlo Analysis of Exchange and Correlation in the Strongly Inhomogeneous Electron Gas  [PDF]
Maziar Nekovee,W. M. C. Foulkes,R. J. Needs
Physics , 2000, DOI: 10.1103/PhysRevLett.87.036401
Abstract: We use variational quantum Monte Carlo to calculate the density-functional exchange-correlation hole n_{xc}, the exchange-correlation energy density e_{xc}, and the total exchange-correlation energy E_{xc}, of several electron gas systems in which strong density inhomogeneities are induced by a cosine-wave potential. We compare our results with the local density approximation and the generalized gradient approximation. It is found that the nonlocal contributions to e_{xc} contain an energetically significant component, the magnitude, shape, and sign of which are controlled by the Laplacian of the electron density.
Short-range exchange-correlation energy of a uniform electron gas with modified electron-electron interaction  [PDF]
Julien Toulouse,Andreas Savin,Heinz-Jürgen Flad
Physics , 2006,
Abstract: We calculate the short-range exchange-correlation energy of the uniform electron gas with two modified electron-electron interactions. While the short-range exchange functionals are calculated analytically, Coupled-Cluster and Fermi-hypernetted chain calculations are carried out for the correlation energy and the results are fitted to an analytical parametrization. These data enable to construct the local density approximation corresponding to these modified interactions.
Correlation energy of a two-dimensional electron gas from static and dynamic exchange-correlation kernels  [PDF]
R. Asgari,M. Polini,B. Davoudi,M. P. Tosi
Physics , 2003, DOI: 10.1103/PhysRevB.68.235116
Abstract: We calculate the correlation energy of a two-dimensional homogeneous electron gas using several available approximations for the exchange-correlation kernel $f_{\rm xc}(q,\omega)$ entering the linear dielectric response of the system. As in the previous work of Lein {\it et al.} [Phys. Rev. B {\bf 67}, 13431 (2000)] on the three-dimensional electron gas, we give attention to the relative roles of the wave number and frequency dependence of the kernel and analyze the correlation energy in terms of contributions from the $(q, i\omega)$ plane. We find that consistency of the kernel with the electron-pair distribution function is important and in this case the nonlocality of the kernel in time is of minor importance, as far as the correlation energy is concerned. We also show that, and explain why, the popular Adiabatic Local Density Approximation performs much better in the two-dimensional case than in the three-dimensional one.
Simple model of the static exchange-correlation kernel of a uniform electron gas with long-range electron-electron interaction  [PDF]
Julien Toulouse
Physics , 2005, DOI: 10.1103/PhysRevB.72.035117
Abstract: A simple approximate expression in real and reciprocal spaces is given for the static exchange-correlation kernel of a uniform electron gas interacting with the long-range part only of the Coulomb interaction. This expression interpolates between the exact asymptotic behaviors of this kernel at small and large wave vectors which in turn requires, among other thing, information from the momentum distribution of the uniform electron gas with the same interaction that have been calculated in the G0W0 approximation. This exchange-correlation kernel as well as its complement analogue associated to the short-range part of the Coulomb interaction are more local than the Coulombic exchange-correlation kernel and constitute potential ingredients in approximations for recent adiabatic connection fluctuation-dissipation and/or density functional theory approaches of the electronic correlation problem based on a separate treatment of long-range and short-range interaction effects.
Exchange-correlation energy of a multicomponent two-dimensional electron gas  [PDF]
K. Karkkainen,M. Koskinen,S. M. Reimann,M. Manninen
Physics , 2003, DOI: 10.1103/PhysRevB.68.205322
Abstract: We discuss the exchange-correlation energy of a multicomponent (multi-valley) two-dimensional electron gas and show that an extension of the recent parametrisation of the exchange-correlation energy by Attacalite et al (Phys. Rev. Lett. 88, 256601 (2002)) describes well also the multicomponent system. We suggest a simple mass dependence of the correlation energy and apply it to study the phase diagram of the multicomponent 2D electron (or hole) gas. The results show that even a small mass difference of the components (e.g. heavy and light holes) decreases the concentration of the lighter components already at relatively high densities.
Dynamic exchange-correlation potentials for the electron gas in dimensionality D=3 and D=2  [PDF]
R. Nifosi',S. Conti,M. P. Tosi
Physics , 1998, DOI: 10.1103/PhysRevB.58.12758
Abstract: Recent progress in the formulation of a fully dynamical local approximation to time-dependent Density Functional Theory appeals to the longitudinal and transverse components of the exchange and correlation kernel in the linear current-density response of the homogeneous fluid at long wavelength. Both components are evaluated for the electron gas in dimensionality D=3 and D=2 by an approximate decoupling in the equation of motion for the current density, which accounts for processes of excitation of two electron-hole pairs. Each pair is treated in the random phase approximation, but the role of exchange and correlation is also examined; in addition, final-state exchange processes are included phenomenologically so as to satisfy the exactly known high-frequency behaviours of the kernel. The transverse and longitudinal spectra involve the same decay channels and are similar in shape. A two-plasmon threshold in the spectrum for two-pair excitations in D=3 leads to a sharp minimum in the real part of the exchange and correlation kernel at twice the plasma frequency. In D=2 the same mechanism leads to a broad spectral peak and to a broad minimum in the real part of the kernel, as a consequence of the dispersion law of the plasmon vanishing at long wavelength. The numerical results have been fitted to simple analytic functions.
Anti-adiabatic limit of the exchange-correlation kernels of an inhomogeneous electron gas  [PDF]
V. U. Nazarov,I. V. Tokatly,S. Pittalis,G. Vignale
Physics , 2010, DOI: 10.1103/PhysRevB.81.245101
Abstract: We express the high-frequency (anti-adiabatic) limit of the exchange-correlation kernels of an inhomogeneous electron gas in terms of the following equilibrium properties: the ground-state density, the kinetic stress tensor, the pair-correlation function, and the ground-state exchange-correlation potential. Of these quantities, the first three are amenable to exact evaluation by Quantum Monte Carlo methods, while the last can be obtained from the inversion of the Kohn-Sham equation for the ground-state orbitals. The exact scalar kernel, in this limit, is found to be of very long range in space, at variance with the kernel that is used in the standard local density approximation. The anti-adiabatic xc kernels should be useful in calculations of excitation energies by time-dependent DFT in atoms, molecules, and solids, and provides a solid basis for interpolation between the low- and high-frequency limits of the xc kernels.
Exact dynamical exchange-correlation kernel of a weakly inhomogeneous electron gas  [PDF]
V. U. Nazarov,G. Vignale,Y. -C. Chang
Physics , 2008, DOI: 10.1103/PhysRevLett.102.113001
Abstract: The dynamical exchange-correlation kernel $f_{xc}$ of a non-uniform electron gas is an essential input for the time-dependent density functional theory of electronic systems. The long-wavelength behavior of this kernel is known to be of the form $f_{xc}= \alpha/q^2$ where $q$ is the wave vector and $\alpha$ is a frequency-dependent coefficient. We show that in the limit of weak non-uniformity the coefficient $\alpha$ has a simple and exact expression in terms of the ground-state density and the frequency-dependent kernel of a {\it uniform} electron gas at the average density. We present an approximate evaluation of this expression for Si and discuss its implications for the theory of excitonic effects.
Exchange-correlation energy for the 3D homogeneous electron gas at arbitrary temperature  [PDF]
Ethan W. Brown,Jonathan L. DuBois,Markus Holzmann,David M. Ceperley
Physics , 2013, DOI: 10.1103/PhysRevB.88.081102
Abstract: We fit finite-temperature path integral Monte Carlo calculations of the exchange-correlation energy of the 3D finite-temperature homogeneous electron gas in the warm-dense regime (r_{s} = (3/4\pi n)^{1/3} a_{B}^{-1} < 40 and \Theta = T/T_{F} > 0.0625). In doing so, we construct a Pad\'{e} approximant which collapses to Debye-H\"{u}ckel theory in the high-temperature, low-density limit. Likewise, the zero-temperature limit matches the numerical results of ground-state quantum Monte Carlo, as well as analytical results in the high-density limit.
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