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29 March 2024
 
  » arxiv » cond-mat/0504436

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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
AbstractWe 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
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