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

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

10.1063/1.4960790

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Bibliographic Details
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
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Institution:	National University of Singapore

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