10 citations · 10 across the 1 of their papers we have counts for
3 papers · 1 filter
A Lorenz gauge formulation for TDDFT
Dor Gabay, Ali Yilmaz, Vitaliy Lomakin +2
We describe the inclusion of electrodynamic fields in Time-Dependent Density Functional Theory (TDDFT) by incorporating both the induced scalar and vector potentials within the tim…
Proton-transfer induced fluorescence in self assembled short peptides
Sijo K. Joseph, Natalia Kuritz, Eldad Yahel +3
We employ Molecular Dynamics (MD) and Time-Dependent Density Functional Theory (TDDFT) to explore the fluorescence of Hydrogen-bonded dimer and trimer structures of Cyclic FF (Phe-…
Size and Temperature Transferability of Direct and Local Deep Neural Networks for Atomic Forces
Natalia Kuritz, Goren Gordon, Amir Natan
A direct and local deep learning (DL) model for atomic forces is presented. We demonstrate the model performance in bulk aluminum, sodium, and silicon; and show that its errors are…