2 papers
physics.chem-ph2025
Beyond Born-Oppenheimer Time-Dependent Density Functional Theory
Chen Li, Ryan Requist, E. K. U. Gross
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the…
cond-mat.mtrl-sci2025
Non-adiabaticity from first principles: the exact-factorization approach for solids
Galit Cohen, Rachel Steinitz-Eliyahu, E. K. U. Gross +2
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenh…