4 papers
ChemFit: A framework for automated high-dimensional model parameter optimization
Moritz Sallermann, Amrita Goswami, Rosana Collepardo-Guevara +4
The parameterization of simulation-based models is a central yet laborious task in computational chemistry and physics, often driven by human intuition and manual iteration. Automa…
Viscosity as a Smoking Gun for Complex Formation in Solution: Fe and Mg Chlorides as Examples
Amrita Goswami, Samuel Blazquez, LucÃa Fernández-Sedano +4
Electrolyte solutions at high concentration are indispensable and yet poorly understood. In particular, the extent of speciation -- the formation of complexes composed of multiple…
Locally Scaled Self-Interaction Corrected Energy Functionals with Complex Optimal Orbitals
Jukka John, Hlynur Guðmundsson, Iðunn Björg Arnaldsdóttir +2
We present a fully variational locally scaled self-interaction corrected (SIC) energy functional using complex optimal orbitals. This represents an important milestone for fully va…
Network of localized magnetic textures revealed using a saddle-point search framework
Hendrik Schrautzer, Tim Drevelow, Hannes Jónsson +1
A computational framework is presented for the sampling of the energy surface of magnetic systems via the systematic identification of first-order saddle points that determine conn…