2 papers
physics.chem-ph2026
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…
physics.chem-ph2026
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…