Strong correlation in time-dependent density functional theory
ORAL
Abstract
The asymmetric Hubbard dimer is used to study the density-dependence of the exact frequency- dependent kernel of linear-response time-dependent density functional theory (TDDFT). The exact form of the kernel is given, and the limitations of the adiabatic approximation utilizing the exact ground-state functional are shown. A generalization of the double-excitation kernel of dressed TDDFT is derived for this situation, and shown to be accurate in the weak-correlation regime. A simple interpolation of the kernel between carefully defined weak-correlation and strong-correlation regimes yields accurate transition frequencies for both the single and double excitations, including charge-transfer excitations. A general definition of multiple excitations is given. Oscillator strengths are defined appropriately for lattice Hamiltonians. The exact fluctuation-dissipation formula for the ground-state XC energy for the dimer is given.
*KB thanks the US DOE for funding.
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Presenters
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Kieron Burke
- Physics and Chemistry, Univ of California - Irvine
- Chemistry, Univ of California - Irvine
- University of California Irvine
- Chemistry, University of California
- Chemistry, University of California, Irvine
- University of California, Irvine
- Univ of California - Irvine
- Department of Chemistry, University of California-Irvine