2011/01/18 by Peter Elliott, Sharma Goldson, Chris Canahui +1 · 234 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Medicine · Physics and Astronomy · #Advanced MRI Techniques and Applications #Atomic and Subatomic Physics Research #Chemistry #Computational chemistry #Density functional theory #Electron Spin Resonance Studies #Nanotechnology #Time-dependent density functional theory #cond-mat.mtrl-sci #cond-mat.other #physics.chem-ph
paper · pdf · doi:10.1016/j.chemphys.2011.03.020
published in Chemical Physics 391(1), 110-119 (Elsevier BV)
arxiv created 2011/01/18 · openalex publication_date 2011/04/14 · arxiv updated 2015/05/27 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.