339 citations · 947 across the 22 of their papers we have counts for
4 papers · 1 filter
From AC-STEM Image to 3D Structure: A Systematic Analysis of Au55 nanocluster
Kusse S. Bersha, Alejandro Peña-Torres, Hannes Jónsson
Aberration-corrected scanning electron microscopy (AC-STEM) can provide valuable information on the atomic structure of nanoclusters, an essential input for gaining an understandin…
Elastic Collision Based Dynamic Partitioning Scheme for Hybrid Simulations
Björn Kirchhoff, Elvar Örn Jónsson, Asmus Ougaard Dohn +2
The scattering-adapted flexible inner region ensemble separator (SAFIRES) is a partitioning scheme designed to divide a simulation cell into two regions to be treated with differen…
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…