Density functional theory (DFT) calculations have made possible the predictive modeling of a vast array of materials properties under equilibrium conditions – ground state structures and energies, phonons, electronic structures, and more. However, many important processes in energy materials, such as charge/discharge reactions in lithium batteries, and photoexcitation in photovoltaics, occur out of equilibrium. In this talk, we will discuss first principles modeling approaches to tackle such out-of-equilibrium processes, with specific examples in lithium iron oxide batteries and hybrid perovskite photovoltaics.

Modeling out-of-equilibrium processes in energy materials

2019 Spring National Meeting

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