101 citations · 215 across the 12 of their papers we have counts for
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physics.chem-ph2020★ 101 cited
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…
physics.comp-ph2020★ 19 cited
Efficient Optimization Method for Finding Minimum Energy Paths of Magnetic Transitions
Aleksei V. Ivanov, Damjan Dagbartsson, Julien Tranchida +2
Efficient algorithms for the calculation of minimum energy paths of magnetic transitions are implemented within the geodesic nudged elastic band (GNEB) approach. While an objective…