Importance of cusps in TDDFT

ORAL

Abstract

Density cusp is the most prominent feature of Coulombic systems, as the Coulobmic potential is dominately strong at these points. In our recent paper[J. Chem. Phys. 131, 114308(2009)], we discussed how the nuclear cusp determines the asymptotic form of the oscillator strength of ground-state Kohn-Sham systems, and here we apply the analysis to time-dependent systems. By studying 1d model systems with turn-on perturbations both with linear response theory and propagating in real time, we find the density cusp in space generates singularity in time. We discuss the implications of these t-singularities on TDDFT.

Authors

  • Zenghui Yang

    University of California, Irvine

  • Kieron Burke

    University of California, Irvine