Roadmap to spline-fitting potentials in high dimensions
The use of the theory of splines to approximate the potential energy surface in molecular dynamics is examined. It is envisaged that such an approximation should be able to accurately capture the potentials’ behavior and be computationally cost effective, both for one-dimensional and n-dimensional p...
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| Other Authors: | , , |
| Format: | article |
| Language: | eng |
| Published: |
2013
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| Subjects: | |
| Online Access: | http://hdl.handle.net/10316/44348 |
| Country: | Portugal |
| Oai: | oai:estudogeral.sib.uc.pt:10316/44348 |