Temperature dependence of electronic heat capacity in Holstein model

TL;DR

This paper investigates how the electronic heat capacity in the Holstein model varies with temperature, focusing on charge dynamics and polaron behavior in adenine fragments.

Contribution

It provides a detailed analysis of temperature-dependent electronic heat capacity and charge migration dynamics in the Holstein model for biological molecules.

Findings

Energy transitions from polaron state to conduction band with temperature.

Peak in heat capacity corresponds to polaron decay temperature.

Charge migration behavior changes significantly across temperature range.

Abstract

The dynamics of charge migration was modeled to calculate temperature dependencies of its thermodynamic equilibrium values such as energy and electronic heat capacity in homogeneous adenine fragments. The energy varies from nearly polaron one at T~0 to midpoint of the conductivity band at high temperatures. The peak on the graph of electronic heat capacity is observed at the polaron decay temperature.