Literature DB >> 10990895

Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory

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Abstract

For a linear combination of electron densities of degenerate ground states, it is shown that the value of any energy functional is the ground state energy, if the energy functional is exact for ground state densities, size consistent, and translational invariant. The corresponding functional of kinetic and interaction energy is the linear combination of the functionals of the degenerate densities. Without invoking ensembles, it is shown that the energy functional of fractional number electrons is a series of straight lines interpolating its values at integers. These results underscore the importance of grand canonical ensemble formulation in density functional theory.

Year:  2000        PMID: 10990895     DOI: 10.1103/PhysRevLett.84.5172

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  30 in total

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4.  Donation and back-donation analyzed through a charge transfer model based on density functional theory.

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Journal:  Proc Natl Acad Sci U S A       Date:  2018-09-10       Impact factor: 11.205

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10.  Screened hybrid density functionals for solid-state chemistry and physics.

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Journal:  Phys Chem Chem Phys       Date:  2008-11-05       Impact factor: 3.676

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