Exploring far-from-equilibrium ultrafast polarization control in ferroelectric oxides with excited-state neural network quantum molecular dynamics

USC researchers use ML to create materials for energy-efficient electronics.


New academic paper out of USC Viterbi School of Engineering:

“Ferroelectric materials exhibit a rich range of complex polar topologies, but their study under far-from-equilibrium optical excitation has been largely unexplored because of the difficulty in modeling the multiple spatiotemporal scales involved quantum-mechanically. To study optical excitation at spatiotemporal scales where these topologies emerge, we have performed multiscale excited-state neural network quantum molecular dynamics simulations that integrate quantum-mechanical description of electronic excitation and billion-atom machine learning molecular dynamics to describe ultrafast polarization control in an archetypal ferroelectric oxide, lead titanate. Far-from-equilibrium quantum simulations reveal a marked photo-induced change in the electronic energy landscape and resulting cross-over from ferroelectric to octahedral tilting topological dynamics within picoseconds. The coupling and frustration of these dynamics, in turn, create topological defects in the form of polar strings. The demonstrated nexus of multiscale quantum simulation and machine learning will boost not only the emerging field of ferroelectric topotronics but also broader optoelectronic applications.”

Find the technical article here. The USC article is here. Published March 2022.

Funding: Computational Materials Sciences Program funded by the U.S. DOE, Office of Science. Simulations were performed at the Argonne Leadership Computing Facility under the DOE INCITE and Aurora Early Science programs and at the Center for Advanced Research Computing of the USC.

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