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We explore an instantaneous decoherence correction (IDC) approach for thedecoherence and energy relaxation in the quantum-classical dynamics of chargetransport in organic semiconducting crystals. These effects, originating fromenvironmental fluctuations, are essential ingredients of the carrier dynamics.The IDC is carried out by measurement-like operations in the adiabaticrepresentation. While decoherence is inherent in the IDC, energy relaxation istaken into account by considering the detailed balance through the introductionof energy-dependent reweighing factors, which could be either Boltzmann(IDC-BM) or Miller-Abrahams (IDC-MA) type. For a non-diagonal electron-phononcoupling model, it is shown that the IDC tends to enhance diffusion whileenergy relaxation weakens this enhancement. As expected, both the IDC-BM andIDC-MA achieve a near-equilibrium distribution at finite temperatures in thediffusion process, while the Ehrenfest dynamics renders system tending toinfinite temperature limit. The resulting energy relaxation times with the twokinds of factors lie in different regimes and exhibit different dependence ontemperature, decoherence time and electron-phonon coupling strength, due todifferent dominant relaxation process.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Decoherence and Energy Relaxation in the Quantum-Classical Dynamics for  Charge Transport in Organic Semiconducting Crystals: an Instantaneous  Decoherence Correction Approach