2 papers
cond-mat.mtrl-sci2026
Accelerating dynamic simulations of photoexcited materials and their evolution by electron-informed machine learning
Yunzhe Jia, Fankai Xie, Yunfei Bai +3
Nonadiabatic coupled electron-nuclear dynamics upon electronic excitation underpin the microscopic mechanism and rational modulation of diverse photoinduced functional phenomena in…
cond-mat.mtrl-sci2026
Scalable photoexcitation-induced molecular dynamics with machine-learned Hamiltonians
Leyu Cai, Yunzhe Jia, Daqiang Chen +1
Ultrafast photoexcitation offers a controllable route to steer structural dynamics in solids, yet predicting how nonequilibrium electronic excitation drives lattice motion across e…