Thermoelectric transport in molecular crystals driven by gradients of thermal electronic disorder.

Thermoelectric materials convert a temperature gradient into a voltage. This phenomenon is relatively well understood for inorganic materials but much less so for organic semiconductors (OSs). These materials present a challenge because the strong thermal fluctuations of electronic coupling between the molecules result in partially delocalized charge carriers that cannot be treated with traditional theories for thermoelectricity.

Stabilized coupled trajectory mixed quantum-classical algorithm with improved energy conservation: CTMQC-EDI.

Coupled trajectory mixed quantum-classical (CTMQC) dynamics is a rigorous approach to trajectory-based non-adiabatic dynamics, which has recently seen an improvement to energy conservation via the introduction of the CTMQC-E algorithm. Despite this, the method's two key quantities distinguishing it from Ehrenfest dynamics, the modified Born-Oppenheimer momentum and the quantum momentum, require regularization procedures in certain circumstances. Such procedures in the latter can cause instabilities, leading to undesirable effects, such as energy drift and spurious population transfer, which is expected to become increasingly prevalent when the system gets larger as such events would happen more frequently.