339 citations · 947 across the 22 of their papers we have counts for
23 papers
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…
Transferable Potential Function for Flexible HO Molecules Based on the Single Center Multipole Expansion
Elvar Örn Jónsson, Soroush Rasti, Marta Galynska +2
A potential function is presented for describing a system of flexible HO molecules based on the single center multipole expansion (SCME) of the electrostatic interaction. The m…
Surface sites drive Fe enrichment at reactive olivine interfaces
Ming Geng, Kunfeng Qiu, Jun Deng +1
Calculations based on density functional theory and statistical mechanics reveal how Fe site preference in olivine is altered at interfaces. Although the M1 site is favoured in bul…