Phys. Rev. B 70, 205127 (2004) [6 pages]Local density functional for the short-range part of the electron-electron interaction |
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Lorenzo Zecca, Paola Gori-Giorgi *, Saverio Moroni, and Giovanni B. Bachelet
INFM Center for Statistical Mechanics and Complexity, and Dipartimento di Fisica, Università di Roma “La Sapienza,” Piazzale A. Moro 2, 00185 Rome, Italy
Received 17 June 2004; published 24 November 2004
Motivated by recent suggestions—to split the electron-electron interaction into a short-range part, to be treated within the density functional theory, and a long-range part, to be handled by other techniques—we compute, with a diffusion Monte Carlo method, the ground-state energy of a uniform electron gas with a modified, short-range-only electron-electron interaction erfc(μr)∕r , for different values of the cutoff parameter μ and of the electron density. After deriving some exact limits, we propose an analytic representation of the correlation energy which accurately fits our Monte Carlo data and also includes, by construction, these exact limits, thus providing a reliable “short-range local-density functional.”
©2004 The American Physical Society
URL: http://link.aps.org/abstract/PRB/v70/e205127
DOI: 10.1103/PhysRevB.70.205127
PACS: 71.15.Mb, 71.10.Ca, 05.30.Fk, 02.70.Ss
* Present address: Laboratoire de Chimie Théorique, Université Pierre et Marie Curie, Paris, France.
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