Real-time electronic energy current and quantum energy flux in molecules

Intra- and inter-molecular electronic energy current is formulated by defining the probability current of electronic energy, called the energy flux. Among vast possible applications to electronic energy transfer phenomena, including chemical reaction dynamics, here we present a first numerical example from highly excited nonadiabatic electron wavepacket dynamics of a boron cluster B-12. (c) 2023 Author(s).

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In this paper, the intra- and inter-molecular electronic energy current is investigated by defining the probability current of electronic energy, referred to as energy flux. A numerical example of highly excited nonadiabatic electron wavepacket dynamics of a boron cluster B-12 is presented to demonstrate the potential applications in electronic energy transfer phenomena, including chemical reaction dynamics.