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The fundamental gap in reduced-density-matrix-functional theory | N. Helbig
; N.N. Lathiotakis
; M. Albrecht
; E.K.U. Gross
; | Date: |
18 Apr 2005 | Subject: | Strongly Correlated Electrons | cond-mat.str-el | Abstract: | We present a novel method for calculating the fundamental gap. To this end, reduced-density-matrix-functional theory is generalized to fractional particle number. For each fixed particle number, $M$, the total energy is minimized with respect to the natural orbitals and their occupation numbers. This leads to a function, $E_{mathrm{tot}}^M$, whose derivative with respect to the particle number has a discontinuity identical to the gap. In contrast to density functional theory, the energy minimum is generally not a stationary point of the total-energy functional. Numerical results are presented for alkali atoms, for the LiH molecule and for the periodic one-dimensional LiH chain. | Source: | arXiv, cond-mat/0504436 | Services: | Forum | Review | PDF | Favorites |
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