An efficient algorithm for finding the minimum energy path for cation migration in ionic materials - Rong, Ziqin; Kitchaev, Daniil; Canepa, Pieremanuele; Huang, Wenxuan; Ceder, Gerbrand (The Journal of chemical physics, 2016)
Keywords: Algorithms; Barriers; Cations; Charge density; Computation; Curvature; Density functional theory; Divergence; Energy; ENERGY STORAGE; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Intercalation compounds; Interpolation; MATERIALS SCIENCE; Mathematical analysis; MATHEMATICS AND COMPUTING; Rechargeable batteries; Species diffusion; Workflow