Perspectives on double-excitations in TDDFT
Chemical Physics
2015-05-27 v1 Materials Science
Other Condensed Matter
Abstract
The adiabatic approximation in time-dependent density functional theory (TDDFT) yields reliable excitation spectra with great efficiency in many cases, but fundamentally fails for states of double excitation character. We discuss how double-excitations are at the root of some of the most challenging problems for TDDFT today. We then present new results for (i) the calculation of autoionizing resonances in the helium atom, (ii) understanding the nature of the double excitations appearing in the quadratic response function, and (iii) retrieving double-excitations through a real-time semiclassical approach to correlation in a model quantum dot.
Cite
@article{arxiv.1101.3379,
title = {Perspectives on double-excitations in TDDFT},
author = {Peter Elliott and Sharma Goldson and Chris Canahui and Neepa T. Maitra},
journal= {arXiv preprint arXiv:1101.3379},
year = {2015}
}