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Reduced density-matrix functionals applied to the Hubbard dimer
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DOI：10.1103/PhysRevB.93.085141.png)
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摘要
En 中文
Common density-matrix functionals, the Muller and the power functional, have been benchmarked for the half-filled Hubbard dimer, which allows us to model the bond dissociation problem and the transition from the weakly to the strongly correlated limit. Unbiased numerical calculations are combined with analytical results. Despite the well known successes of the Muller functional, the ground state is degenerate with a one-dimensional manifold of ferromagnetic solutions. The resulting infinite magnetic susceptibility indicates another qualitative flaw of the Muller functional. The derivative discontinuity with respect to particle number is not present indicating an incorrect metal-like behavior. The power functional actually favors the ferromagnetic state for weak interaction. Analogous to the Hartree-Fock approximation, the power functional undergoes a transition beyond a critical interaction strength, in this case, however, to a noncollinear antiferromagnetic state.
Keyword:
ELECTRONIC-STRUCTURE CALCULATIONS
EXCHANGE-CORRELATION HOLE
NATURAL SPIN-ORBITALS
MOLECULAR-DYNAMICS
QUANTUM-THEORY
BAND THEORY
DISCONTINUITIES
FERROMAGNETISM
SYSTEMS
THEOREM
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期刊
IF:
3.7
论文数:
15.4W
被引数:
41.0W
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PHYSICAL REVIEW B
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PHYSICAL REVIEW BIF3.7
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