Computationally Efficient DFT-Based Sampling of Ion Diffusion in Crystalline Solids

Hannes Gustafsson, Fabian Schwarz, Thijs Smolders, Senja Barthel and Amber Mace developed a new method for computationally efficient sampling of energy landscapes governing ion diffusion in crystalline solids, including solid-state electrolytes for the study of new battery materials. Its improved efficiency enables the analysis of higher-accuracy landscapes obtained from more computationally expensive, but more precise, single calculations.

The work is published in JCTC (Journal of Chemical Theory and Computation).