4 research outputs found

    Spin Resolution of the Electron-Gas Correlation Energy: Positive same-spin contribution

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    The negative correlation energy per particle of a uniform electron gas of density parameter rsr_s and spin polarization ζ\zeta is well known, but its spin resolution into up-down, up-up, and down-down contributions is not. Widely-used estimates are incorrect, and hamper the development of reliable density functionals and pair distribution functions. For the spin resolution, we present interpolations between high- and low-density limits that agree with available Quantum Monte Carlo data. In the low-density limit for ζ=0\zeta = 0, we find that the same-spin correlation energy is unexpectedly positive, and we explain why. We also estimate the up and down contributions to the kinetic energy of correlation.Comment: new version, to appear in PRB Rapid Communicatio

    Atoms and bonds in molecules and chemical explanations

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