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Theorems on ground-state phase transitions in Kohn-Sham models given by the Coulomb density functional

Statistical Mechanics 2015-05-20 v1 Materials Science

Abstract

Some theorems on derivatives of the Coulomb density functional with respect to the coupling constant λ\lambda are given. Consider an electron density nGS(r)n_{GS}({\bf r}) given by a ground state. A model Fermion system with the reduced coupling constant, λ<1\lambda<1, is defined to reproduce nGS(r)n_{GS}({\bf r}) and the ground state energy. Fixing the charge density, possible phase transitions as level crossings detected in a value of the reduced density functional happen only at discrete points along the λ\lambda axis. If the density is vv-representable also for λ<1\lambda<1, accumulation of phase transition points is forbidden when λ1\lambda\rightarrow 1. Relevance of the theorems for the multi-reference density functional theory is discussed.

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Cite

@article{arxiv.1012.2964,
  title  = {Theorems on ground-state phase transitions in Kohn-Sham models given by the Coulomb density functional},
  author = {Koichi Kusakabe and Isao Maruyama},
  journal= {arXiv preprint arXiv:1012.2964},
  year   = {2015}
}

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19 pages