An efficient algorithm for finding the minimum energy path for cation migration in ionic materials

• Main Authors: Rong, Z, Kitchaev, D, Canepa, P, Huang, W, Ceder, G
• Other Authors: MATERIALS SCIENCE AND ENGINEERING
• Format: Article
• Published: American Institute of Physics Inc. 2020
• Subjects: Computation theory; Density functional theory; Diffusion barriers; Energy barriers; Intercalation compounds; Interpolation; Ions; Lithium-ion batteries; Positive ions; Reaction kinetics; Computational expense; General applications; High throughput studies; Intermediate image; Intermediate structures; Linear Interpolation; Minimum energy paths; Nudged elastic band; Computational efficiency
• Online Access: https://scholarbank.nus.edu.sg/handle/10635/179608
• Institution: National University of Singapore

10.1063/1.4960790