An efficient algorithm for finding the minimum energy path for cation migration in ionic materials
10.1063/1.4960790
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2020
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sg-nus-scholar.10635-1796082024-04-25T01:02:16Z An efficient algorithm for finding the minimum energy path for cation migration in ionic materials Rong, Z Kitchaev, D Canepa, P Huang, W Ceder, G MATERIALS SCIENCE AND ENGINEERING 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 10.1063/1.4960790 Journal of Chemical Physics 145 7 74112 2020-10-23T08:02:17Z 2020-10-23T08:02:17Z 2016 Article Rong, Z, Kitchaev, D, Canepa, P, Huang, W, Ceder, G (2016). An efficient algorithm for finding the minimum energy path for cation migration in ionic materials. Journal of Chemical Physics 145 (7) : 74112. ScholarBank@NUS Repository. https://doi.org/10.1063/1.4960790 0021-9606 https://scholarbank.nus.edu.sg/handle/10635/179608 Attribution 4.0 International http://creativecommons.org/licenses/by/4.0/ American Institute of Physics Inc. Unpaywall 20201031 |
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National University of Singapore |
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NUS Library |
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Asia |
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Singapore Singapore |
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| topic |
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 |
| spellingShingle |
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 Rong, Z Kitchaev, D Canepa, P Huang, W Ceder, G An efficient algorithm for finding the minimum energy path for cation migration in ionic materials |
| description |
10.1063/1.4960790 |
| author2 |
MATERIALS SCIENCE AND ENGINEERING |
| author_facet |
MATERIALS SCIENCE AND ENGINEERING Rong, Z Kitchaev, D Canepa, P Huang, W Ceder, G |
| format |
Article |
| author |
Rong, Z Kitchaev, D Canepa, P Huang, W Ceder, G |
| author_sort |
Rong, Z |
| title |
An efficient algorithm for finding the minimum energy path for cation migration in ionic materials |
| title_short |
An efficient algorithm for finding the minimum energy path for cation migration in ionic materials |
| title_full |
An efficient algorithm for finding the minimum energy path for cation migration in ionic materials |
| title_fullStr |
An efficient algorithm for finding the minimum energy path for cation migration in ionic materials |
| title_full_unstemmed |
An efficient algorithm for finding the minimum energy path for cation migration in ionic materials |
| title_sort |
efficient algorithm for finding the minimum energy path for cation migration in ionic materials |
| publisher |
American Institute of Physics Inc. |
| publishDate |
2020 |
| url |
https://scholarbank.nus.edu.sg/handle/10635/179608 |
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1800914561468989440 |