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cond-mat.mtrl-sci2026
Application of the exact-factorization density-functional perturbation approach to pentacene crystal and monolayer MoS2
Rachel Steinitz-Eliyahu, Galit Cohen, Guy Vosco +3
Non-adiabatic effects arising from electron-phonon interactions are often neglected within the Born-Oppenheimer (BO) approximation, which assumes that electronic states adjust inst…
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…