Perspectives on double-excitations in TDDFT

By P. Elliott, S. Goldson, Chris Canahui, N. Maitra. 2011

185 citations recorded by the source corpus.

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.

View Paper: https://www.semanticscholar.org/paper/9597b9a2191a13f9b4fdd2d62639f04b4a33e2f6

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Citations in the corpus

• Progress in time-dependent density-functional theory. (2011, background): “In general, the frequency dependence of the localizer in the TD-EXX is not enough to include excitations with two or more particle-hole pairs (129, 130), and frequency-dependent MBPT kernels are required (80, 122, 131, 132).”