275 citations · 294 across the 7 of their papers we have counts for
7 papers
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…
Polaron Conductivity in -Fe2O3 Quenched by Adsorbed NO2
Tushar K. Ghosh, Elvar Ö. Jónsson, Stephan Steinhauer +2
Polaron-mediated charge transport in α-Fe2O3 plays a central role in its performance as a gas-sensing material, yet the atomistic interaction between surface adsorbates and polaron…
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…
GPAW: An open Python package for electronic-structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma +44
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density…
Efficient Optimization Method for Finding Minimum Energy Paths of Magnetic Transitions
Aleksei V. Ivanov, Damjan Dagbartsson, Julien Tranchida +2
Efficient algorithms for the calculation of minimum energy paths of magnetic transitions are implemented within the geodesic nudged elastic band (GNEB) approach. While an objective…