101 citations · 215 across the 12 of their papers we have counts for
3 papers · 2 filters
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…
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…
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…