A v0-representability issue in lattice ensemble-DFT and its signature in lattice TDDFT

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Sammanfattning

We study a small Anderson-impurity cluster using lattice density functional methods, and try to
determine the exact exchange-correlation (XC) potential via reverse engineering. In doing so we nd singlet{
triplet degenerate interacting ground states which cannot be v0-represented in an ensemble-DFT sense. We
also nd that it is possible to represent a triplet ground state as a pure state, but not the singlet. We further investigate this behavior within time-dependent density-functional theory. Starting from a v0-representableground state and entering the degeneracy region via a time-dependent perturbation, we determine via reverse-engineering the time-dependent XC potential for progressively slower perturbations. This analysis shows that, even in a constant external eld, the XC potential must retain a time-oscillating pattern to ensure a density constant in time, a hint of the underlying representability issue in the ground state.
Originalspråkengelska
Artikelnummer219
Sidor (från-till)1 - 8
Antal sidor8
TidskriftEuropean Physical Journal B
Volym91
DOI
StatusPublished - 2018 okt. 1

Ämnesklassifikation (UKÄ)

  • Den kondenserade materiens fysik

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