101 citations · 215 across the 12 of their papers we have counts for
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Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting
Yorick L. A. Schmerwitz, Aleksei V. Ivanov, Elvar Ö. Jónsson +2
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between st…
Mn Dimer can be Described Accurately with Density Functional Calculations when Self-interaction Correction is Applied
Aleksei V. Ivanov, Tushar K. Ghosh, Elvar Ö. Jónsson +1
Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA) and similar results are o…
Variational density functional calculations of excited states via direct optimization
Gianluca Levi, Aleksei V. Ivanov, Hannes Jónsson
The development of variational density functional theory approaches to excited electronic states is impeded by limitations of the commonly used self-consistent field (SCF) procedur…