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Science & ResearchAug 21, 2026

Scalable photoexcitation-induced molecular dynamics with machine-learned Hamiltonians

Ultrafast photoexcitation offers a controllable route to steer structural dynamics in solids, yet predicting how nonequilibrium electronic excitation drives lattice motion across extended spatial and temporal scales remains a major compu…

Ultrafast photoexcitation offers a controllable route to steer structural dynamics in solids, yet predicting how nonequilibrium electronic excitation drives lattice motion across extended spatial and temporal scales remains a major computational challenge. Here we introduce…

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