Out-of-equilibrium ab initio frameworks for ultrafast polaron dynamics

Develop ab initio approaches for ultrafast out-of-equilibrium polaron dynamics under photoexcitation or strong fields—such as real-time many-body Green’s functions or non-adiabatic molecular dynamics—that can predict formation timescales, evolution pathways, and experimentally measurable observables.

Background

Ultrafast experiments increasingly probe polaron formation and motion in driven conditions, but first-principles descriptions remain nascent. The review points to real-time methods as promising, yet notes the lack of established ab initio frameworks for nonequilibrium polaron dynamics.

Such methods would connect ultrafast spectroscopy and diffraction to microscopic polaron processes, enabling quantitative interpretation of time-resolved measurements.

References

Here, we limit ourselves to drawing the reader's attention to six open questions that in our view are the most urgent. Fifth, the dynamics of polarons out-of-equilibrium is only starting to be investigated from first principles.

— Polarons from first principles (2512.06176 - Dai et al., 5 Dec 2025) in Section 7: Conclusions and Outlook