101 citations · 215 across the 12 of their papers we have counts for
6 papers · 1 filter
Assessment of the Accuracy of Density Functionals for Calculating Oxygen Reduction Reaction on Nitrogen Doped Graphene
Björn Kirchhoff, Aleksei Ivanov, Egill Skúlason +3
Experimental studies of the oxygen reduction reaction (ORR) at nitrogen doped graphene electrodes have reported a remarkably low overpotential, on the order of 0.5 V, similar to Pt…
Chemical bonding theories as guides for self-interaction corrected solutions: multiple local minima and symmetry breaking
Kai Trepte, Sebastian Schwalbe, Simon Liebing +5
Fermi--Löwdin orbitals (FLO) are a special set of localized orbitals, which have become commonly used in combination with the Perdew--Zunger self-interaction correction (SIC) in th…
Partial Meissner effect measurement by a superconducting magnetic flux lens
A. Ivanov, T. Koettig, A. Macpherson
Magnetic flux trapping in the Meissner transition of superconducting radio frequency cavities can substantially increase dissipation which impacts cryogenic costs and necessitates…
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…
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…
Direct Energy Minimization Based on Exponential Transformation in Density Functional Calculations of Finite and Extended Systems
Aleksei V. Ivanov, Elvar Ö. Jónsson, Tejs Vegge +1
The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality o…