Born-Oppenheimer
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Related Articles from SNS
Floquet Nonadiabatic Dynamics for Light-Matter Interactions: Recent Advances and Emerging Opportunities
Announce Type: new Abstract: Light-matter interactions provide versatile routes for probing and controlling chemical reactivity, charge transport, and material properties. Time-periodic external fields can reshape electronic states and open new dynamical pathways beyond the field-free Born-Oppenheimer (BO) picture. Floquet nonadiabatic dynamics has consequently emerged as an important framework for describing coupled electron-nuclear dynamics under periodic driving.
A density-functional perspective on force fields
Announce Type: replace Abstract: Force fields are usually formulated directly in nuclear configuration space, whereas density functional theory is naturally formulated in terms of external potentials, densities, and variational duality. We show that exact force fields are variationally induced by DFT: the Born-Oppenheimer potential-energy surface is the pullback of the external-potential energy functional along the map from nuclear configurations to Coulomb potentials.