Application of Clustering Algorithms to Partitioning Configuration Space in Fitting Reactive Potential Energy Surfaces
A large number of energy points add great difficulty to construct reactive potential energy surfaces (PES). To alleviate this, exemplar-based clustering is applied to partition the configuration space into several smaller parts. The PES of each part can be constructed easily and the global PES is ob...
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| Published in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 122; no. 12; p. 3140 |
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| Main Authors: | , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
United States
29.03.2018
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| ISSN: | 1520-5215, 1520-5215 |
| Online Access: | Get more information |
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