339 citations · 947 across the 22 of their papers we have counts for
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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…
Fast and Robust Algorithm for the Energy Minimization of Spin Systems Applied in an Analysis of High Temperature Spin Configurations in Terms of Skyrmion Density
Aleksei V. Ivanov, Valery M. Uzdin, Hannes Jónsson
An algorithm for the minimization of the energy of magnetic systems is presented and applied to the analysis of thermal configurations of a ferromagnet to identify inherent structu…
Long-timescale simulations of HO admolecule diffusion on Ice Ih(0001) surfaces
Andreas Pedersen, Leendertjan Karssemeijer, Herma M. Cuppen +1
Long-timescale simulations of the diffusion of a HO admolecule on the (0001) basal plane of ice Ih were carried out over a temperature range of 100 to 200 K using the adaptive…