Ghost interaction correction in ensemble density-functional theory for excited states with and without range separation

@article{Alam2016GhostIC,
  title={Ghost interaction correction in ensemble density-functional theory for excited states with and without range separation},
  author={Md. Mehboob Alam and Stefan Knecht and Emmanuel Fromager},
  journal={Physical Review A},
  year={2016},
  volume={94},
  pages={012511}
}
  • Md. Mehboob Alam, Stefan Knecht, Emmanuel Fromager
  • Published 2016
  • Physics
  • Physical Review A
  • Ensemble density-functional theory (eDFT) suffers from the so-called ``ghost-interaction'' error when approximate exchange-correlation functionals are used. In this work, we present a rigorous ghost-interaction correction (GIC) scheme in the context of range-separated eDFT. The method relies on an exact decomposition of the ensemble short-range exchange-correlation energy into a multideterminantal exact exchange term, which involves the long-range interacting ensemble density matrix, instead of… CONTINUE READING

    Figures from this paper.

    Citations

    Publications citing this paper.
    SHOWING 1-10 OF 10 CITATIONS

    References

    Publications referenced by this paper.
    SHOWING 1-10 OF 72 REFERENCES

    E

    VIEW 7 EXCERPTS
    HIGHLY INFLUENTIAL

    Z

    Z

    Jensen

    • B. Senjean, S. Knecht, H. J. Aa
    • and E. Fromager, Phys. Rev. A 92, 012518
    • 2015
    VIEW 10 EXCERPTS
    HIGHLY INFLUENTIAL

    Phys

    • M. Levy
    • Rev. A 52, R4313
    • 1995
    VIEW 6 EXCERPTS
    HIGHLY INFLUENTIAL

    Phys

    • E. Pastorczak, N. I. Gidopoulos, K. Pernal
    • Rev. A 87, 062501
    • 2013
    VIEW 9 EXCERPTS
    HIGHLY INFLUENTIAL

    Theor

    • J. Toulouse, P. Gori-Giorgi, A. Savin
    • Chem. Acc. 114, 305
    • 2005
    VIEW 6 EXCERPTS
    HIGHLY INFLUENTIAL

    Annu

    • M. Casida, M. Huix-Rotllant
    • Rev. Phys. Chem. 63, 287
    • 2012
    VIEW 4 EXCERPTS
    HIGHLY INFLUENTIAL

    Int

    • J. Toulouse, A. Savin, H. J. Flad
    • J. Quantum Chem. 100, 1047
    • 2004
    VIEW 9 EXCERPTS
    HIGHLY INFLUENTIAL