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DOE OSTI · 2307827

Spin-selective photocatalysis and quantum transport using ab initio density-matrix dynamics

Ping, Yuan·Sundararaman, Ravishankar
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Abstract

The overarching goal of this research program is to quantitatively predict out-of-equilibrium quantum dynamics and transport with electrons and spin degrees of freedom coupled to phonons, photons, defects and liquid environments, specifically targeting spin-selective chemistry. Spin polarized carriers, which can be generated at room temperature by circularly-polarized light, provide unique opportunities for creating new reaction pathways and increasing selectivity towards specific pathways. If realized, this can substantially increase the level of reaction control possible in the field of heterogeneous catalysis. Spin, a quantum mechanical entity without a classical counterpart, requires quantum dynamics. Capturing both coherent and incoherent dynamics and accurate correlation of spins, electrons and phonon environments are essential to quantitative description of generation, relaxation and transport, as well as chemical reaction of spin-polarized carriers in molecules and materials promising for spin-photocatalysis.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYchiral induced spin selectivitylight-matter interactionquantum dynamicsspin

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Ping, Yuan, Sundararaman, Ravishankar. 2023-05-23. Spin-selective photocatalysis and quantum transport using ab initio density-matrix dynamics. https://doi.org/10.2172/2307827

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