101 citations · 198 across the 7 of their papers we have counts for
7 papers
Electronic excitations of the charged nitrogen-vacancy center in diamond obtained using time-independent variational density functional calculations
Aleksei V. Ivanov, Yorick L. A. Schmerwitz, Gianluca Levi +1
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited elect…
Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode Following
Yorick L. A. Schmerwitz, Gianluca Levi, Hannes Jónsson
Variational calculations of excited electronic states are carried out by finding saddle points on the surface that describes how the energy of the system varies as a function of th…
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…
Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane Wave Basis Set
Aleksei V. Ivanov, Gianluca Levi, Elvar Ö. Jónsson +1
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The met…
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…
Excited-State Solvation Structure of Transition Metal Complexes from Molecular Dynamics Simulations and Assessment of Partial Atomic Charge Methods
Mostafa Abedi, Gianluca Levi, Diana B. Zederkof +3
In this work, we investigate the excited-state solute and solvation structure of , , and $\mathrm…