ArticleJournal of chemical theory and computation2025
Computationally Efficient DFT-Based Sampling of Ion Diffusion in Crystalline Solids.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
We present a method for large-scale DFT-based screening of ion diffusion in crystalline solids. This is accomplished by extending the Ionic TuTraSt method to sample the potential energy surface by using single-point DFT calculations. To drastically reduce the number of single-point DFT calculations, symmetry, interpolation, and exclusion of high-energy regions are employed. This approach is tested on a large data set of solid-state Li-ion conductors, for which the interpolation and high-energy exclusion are optimized to balance computational efficiency and accuracy of the obtained diffusion properties. Furthermore, the developed workflow is validated by comparison with ab initio molecular dynamics (AIMD) simulations on a set of known Li-ion superconducting materials.
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