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A deterministic method for finding first order saddle points starting from a minimum
| Content Provider | Semantic Scholar |
|---|---|
| Author | Blöndal, Katrín |
| Copyright Year | 2017 |
| Abstract | This paper describes a deterministic method for finding first order saddle points on potential energy surfaces. The method consists of analyzing a quantity obtained from the gradient of the energy and Hessian matrix around each point along a search path from a given local minimum. A suggestion of an algorithm is presented here, along with implementations on four two-dimensional test surfaces. The results show that the method works as long as appropriate input parameters are used. Possible further improvements for the method are discussed, as well as how it can be generalized for systems with more degrees of freedom. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://skemman.is/bitstream/1946/27711/1/KatrinBlondal_BS_DeterministicMethod.pdf |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |