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.
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.
Originalspråk | engelska |
---|---|
Artikelnummer | 219 |
Sidor (från-till) | 1 - 8 |
Antal sidor | 8 |
Tidskrift | European Physical Journal B |
Volym | 91 |
DOI | |
Status | Published - 2018 okt. 1 |
Ämnesklassifikation (UKÄ)
- Den kondenserade materiens fysik