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Phys. Rev. B 69, 041103(R) (2004) [4 pages]

Spin resolution of the electron-gas correlation energy: Positive same spin contributions

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Paola Gori-Giorgi1 and John P. Perdew2
1INFM Center for Statistical Mechanics and Complexity, and Dipartimento di Fisica, Università di Roma “La Sapienza,” Piazzale Aldo Moro 2, 00185 Rome, Italy
2Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA

Received 20 October 2003; published 29 January 2004

The negative correlation energy εc(rs,ζ) per particle of a uniform electron gas of density parameter rs and spin polarization ζ is well known, but its spin resolution into , , and 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, we find that the same-spin correlation energy is unexpectedly positive, and we explain why. We also estimate the and contributions to the kinetic energy of correlation.

© 2004 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.69.041103
DOI:
10.1103/PhysRevB.69.041103
PACS:
71.10.Ca, 02.70.Ss, 31.25.Eb, 71.15.-m