Beyond the Surface: Non-Conservative Forces in Coupled Electron-Ion Dynamics

Speaker: Alfredo A. Correa

Program Description
Lasers and high-energy particles interacting with materials generate excited states that require a theoretical description beyond the Born-Oppenheimer potential energy surface in extended systems. This seminar will discuss simulations of coupled electron-ion dynamics, phonon scattering in metals, and non-conservative forces in insulator-metal phase transitions. We will explore various effects, including non-equilibrium phonon populations from laser-heated electrons, and phase transitions driven by electronic scattering, and electronic stopping power. Experimental techniques, such as ultrafast diffuse scattering, serves as a tool to validate this theoretical methods as we strive to develop unified ab initio methods for addressing these non-equilibrium states, challenging the conventional view that atomic motion is solely determined by a smooth potential energy surface