40 citations · 123 across the 10 of their papers we have counts for
11 papers
A Qubit-Efficient Variational Selected Configuration-Interaction Method
Daniel Yoffe, Amir Natan, Adi Makmal
Finding the ground-state energy of molecules is an important and challenging computational problem for which quantum computing can potentially find efficient solutions. The variati…
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…
Multielectron effects in strong-field ionization of benzene derivatives
Eldad Yahel, Amir Natan
Strong field ionization of benzene, fluorobenzene, benzonitrile and 1-chloro-2-fluorobenzene, is studied within the framework of real-space and real-time time-dependent density fun…
Theoretical Investigation of Li and Na Oxides Adsorption on TiC(111) Surface for Metal-Air Rechargeable Batteries
Keren Raz, Polina Tereshchuk, Diana Golodnitsky +1
We analyze, with Density Functional Theory (DFT) calculations, the adsorption energies of LiO, NaO and NaO on clean and oxygen passivated TiC (111) surfaces. We…