物理化学学报(Wuli

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JIANG Hong鄢
Kohn鄄Sham (KS) density functional theory (DFT)[1-2] in the local density or generalized gradient approximation (LDA/GGA) to the exchange鄄correlation (xc) energy functional has become "the standard model" first鄄principles electronic structure calfor culations of extended systems [3], mainly because they can provide accurate descriptions for energetic and structural properties
of many materials within feasible computational efforts. By mapping the interacting system to a fictitious non鄄interacting (Kohn鄄Sham) system that has the same ground state electron density as the interacting one, the original highly complicated many鄄body problem is transformed to solving a single鄄particle equation that is formally resembles a mean鄄field theory, but is ex-
Received: November 30, 2009; Revised: January 19, 2010; Published on Web: February 23, 2010. 鄢 Corresponding author. Email: h.jiang@pku.edu.cn; Tel: +86鄄10鄄62765970 鬁 Editorial office of Acta Physico鄄Chimica Sinica
1018
Acta Phys. 鄄Chim. Sin., 2010
Vol.26

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