Triplet-mediated spin entanglement between organic radicals: integrating first principles and open-quantum-system simulations

Controlling molecular spin quantum bits optically offers the potential to effectively reduce decoherence and raise the working temperature of quantum computers. Here, exchange interactions and spin dynamics, as mediated by an optically driven triplet state, are calculated for a molecule that consists of a pair of radicals and represents a potential quantum-circuit building block. Consistent with the previous experimental observation of spin coherence induced by the triplet state, our work demonstrates an optically driven quantum gate operation scheme in a molecule. A technological blueprint combining a two-dimensional molecular network and programmable nanophotonics, both of which are sufficiently developed, is proposed. We thus realize computational exploration of chemical databases to identify suitable candidates for molecular spin quantum bits and couplers to be hybridized with nanophotonic devices. The work presented here is proposed to realize a new approach for exploring molecular excited states and click chemistry, toward advancing molecular quantum technology. Controlling molecular spin quantum bits optically could help us reduce decoherence and raise the working temperature of quantum computing. Here we show theoretically exchange interactions and spin dynamics could be mediated by optically driven triplet state, leading to quantum gate operations. This indicates a great potential for radical as molecular building block for quantum circuits. A molecular quantum architecture, combining molecular network and nano-photonics, was also proposed. We thus expect the computational exploration of chemical database for molecular quantum computing. This work would therefore open up a new direction to use optical instruments and 'Click Chemistry' towards molecular quantum technology.

Automated summary

This study explores the potential of optically controlling molecular spin quantum bits, and calculates exchange interactions and spin dynamics mediated by optically driven triplet state. By proposing a technological blueprint that combines two-dimensional molecular networks and programmable nanophotonics, computational exploration of chemical databases could be realized, advancing molecular quantum technology.