Finite-temperature ab initio theory of polarons

Establish an ab initio finite-temperature theory of polarons that includes quantum nuclear effects and nonadiabatic electron–phonon couplings, enabling predictive modeling of temperature-dependent polaron formation, dynamics, transport, and spectroscopy.

Background

Most ab initio polaron calculations focus on zero temperature, despite experiments probing finite-temperature formation, dynamics, and transport. The review highlights emerging methods (MLIPs, NAMD, DMC) but notes the lack of a general finite-temperature framework that consistently treats quantum nuclei and nonadiabatic couplings.

A robust finite-temperature theory would unify transport and ultrafast dynamics and enable quantitative comparison with temperature-dependent measurements.

References

Here, we limit ourselves to drawing the reader's attention to six open questions that in our view are the most urgent. Second, the role of temperature in polaron physics is only starting to be explored from first principles. Finite-temperature effects are essential to describe polaron formation and dynamics under realistic experimental conditions, yet most ab initio calculations are still restricted to zero temperature.

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