Davydov coupling density

In order to improve the model further we are currently taking quantum effects in the lattice into account, i.e. treating the CH units not classically but on quantum mechanical basis. To this end we use an ansatz state similar to Davydov s so-called ID,> state [96] developed for the description of solitons in proteins. However, there vibrations are coupled to lattice phonons, while in tPA fermions (electrons) are coupled to the lattice phonons. The results of this study will be the subject of a forthcoming paper. Further we want to improve the description of the electrons by going to semiempirical all valence electron methods or even to density functional theories. Further we introduce temperature effects into the theory which can be done with the help of a Langevin equation (random force and dissipation terms) or by a thermal population of the lattice phonons. Starting then the simulations with an optimized soliton geometry in the center of the chain (equilibrium position) one can study the soliton mobility as function of temperature. Further in the same way the mobility of polarons can be... 

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