2 citations · 2 across the 11 of their papers we have counts for
7 papers · 1 filter
DFT GGA based datasets for HO potential energy surfaces, permanent moment and polarizability tensors
Anoop Ajaya Kumar Nair, Elvar Örn Jónsson
We present in this article data on the computed potential energy surface, permanent moment surface (from dipole to hexadecapole) and polarizability surface (from dipole-dipole to q…
Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations II: Absorption Spectra
Lorenzo Restaino, Diego Llorena Prieto, Jukka John +4
Previous benchmarks of orbital-optimized density functional calculations of transition intensities in molecules have primarily been restricted to the lowest electronic excitation.…
Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations I: Dipole Moments of Rydberg States
Lorenzo Restaino, Jukka John, Diego Llorena Prieto +4
Rydberg excited states are challenging to describe due to their highly diffuse character. Orbital-optimized density functional calculations typically provide more accurate values o…
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…
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…
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…
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…