A modified PATH algorithm rapidly generates transition states comparable to those found by other well established algorithms
PATH rapidly computes a path and a transition state between crystal structures by minimizing the Onsager-Machlup action. It requires input parameters whose range of values can generate different transition-state structures that cannot be uniquely compared with those generated by other methods. We ou...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC and ACA
2016-01-01
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| Series: | Structural Dynamics |
| Online Access: | http://dx.doi.org/10.1063/1.4941599 |