275 citations · 294 across the 7 of their papers we have counts for
4 papers · 1 filter
Polarizable Embedding QM/MM for Periodic Systems
Julian Bessner, Anoop Ajaya Kumar Nair, Magnus Andreas Hilduberg Christiansen +3
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM sys…
Valence and Rydberg excited state bond dissociation curves of CO2 from orbital-optimized density functional calculations
Darío Barreiro-Lage, Gianluca Levi, Hannes Jonssón +1
Calculations of the lowest valence π* as well as the 3s and higher energy 3pσ Rydberg excited states of the CO2 molecule are carried out using density functionals with variational…
Orbital-optimized Density Functional Calculations of Molecular Rydberg Excited States with Real Space Grid Representation and Self-Interaction Correction
Alec E. Sigurðarson, Yorick L. A. Schmerwitz, Dagrún K. V. Tveiten +2
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized b…
Improved Initialization of Optimal Path Calculations Using Sequential Traversal over the Image Dependent Pair Potential Surface
Yorick L. A. Schmerwitz, Vilhjálmur Ásgeirsson, Hannes Jónsson
In reaction path optimization, such as the calculation of a minimum energy path (MEP) between given reactant and product configurations of atoms, it is advantageous to start with a…