11 papers
Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations II: Absorption Spectra
Lorenzo Restaino, Diego Llorena Prieto, Jukka John +3
Absorption spectra up to 10 eV are calculated for a set of small molecules using a variational density functional approach in which the orbitals are optimized for each excited stat…
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 +3
Rydberg excited states are challenging to describe due to their highly diffuse character. Orbital-optimized density functional calculations typically provide more accurate values o…
C-Pol: Point charge perturbation scheme for mapping tensor moment surfaces
Anoop Ajaya Kumar Nair, Julian BeÃner, Timo Jacob +1
We present an efficient moment-based perturbation scheme for evaluating polarizability tensors of small molecules at a fraction of the computational cost of conventional energy-bas…
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…
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 Ã. 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 polaro…