Surveying a potential energy surface by eigenvector-following - Applications to global optimisation and the structural transformations of clusters
We have developed a method to search potential energy surfaces which avoids some of the difficulties associated with trapping in local minima. Steps are directly taken between minima using eigenvector-following. Exploration of this space by low temperature Metropolis Monte Carlo is a useful global o...
| Main Authors: | , |
|---|---|
| Format: | Conference item |
| Published: |
1997
|
| _version_ | 1797093203651854336 |
|---|---|
| author | Doye, J Wales, D |
| author_facet | Doye, J Wales, D |
| author_sort | Doye, J |
| collection | OXFORD |
| description | We have developed a method to search potential energy surfaces which avoids some of the difficulties associated with trapping in local minima. Steps are directly taken between minima using eigenvector-following. Exploration of this space by low temperature Metropolis Monte Carlo is a useful global optimisation tool. This method successfully finds the lowest energy icosahedral minima of LennardJones clusters from random starting configurations, but cannot find the global minimum in a reasonable time for difficult cases such as the 38-atom Lennard-Jones cluster where the face-centred-cubic truncated octahedron is lowest in energy. However, by performing searches at higher temperatures, we have found a pathway between the truncated octahedron and the lowest energy icosahedral minima. Such a pathway may be illustrative of some of the structural transformations that are observed for supported metal clusters by electron microscopy. © Springer-Verlag 1997. |
| first_indexed | 2024-03-07T03:56:55Z |
| format | Conference item |
| id | oxford-uuid:c32fea63-3a44-4ba7-b674-e92491b334ed |
| institution | University of Oxford |
| last_indexed | 2024-03-07T03:56:55Z |
| publishDate | 1997 |
| record_format | dspace |
| spelling | oxford-uuid:c32fea63-3a44-4ba7-b674-e92491b334ed2022-03-27T06:14:33ZSurveying a potential energy surface by eigenvector-following - Applications to global optimisation and the structural transformations of clustersConference itemhttp://purl.org/coar/resource_type/c_5794uuid:c32fea63-3a44-4ba7-b674-e92491b334edSymplectic Elements at Oxford1997Doye, JWales, DWe have developed a method to search potential energy surfaces which avoids some of the difficulties associated with trapping in local minima. Steps are directly taken between minima using eigenvector-following. Exploration of this space by low temperature Metropolis Monte Carlo is a useful global optimisation tool. This method successfully finds the lowest energy icosahedral minima of LennardJones clusters from random starting configurations, but cannot find the global minimum in a reasonable time for difficult cases such as the 38-atom Lennard-Jones cluster where the face-centred-cubic truncated octahedron is lowest in energy. However, by performing searches at higher temperatures, we have found a pathway between the truncated octahedron and the lowest energy icosahedral minima. Such a pathway may be illustrative of some of the structural transformations that are observed for supported metal clusters by electron microscopy. © Springer-Verlag 1997. |
| spellingShingle | Doye, J Wales, D Surveying a potential energy surface by eigenvector-following - Applications to global optimisation and the structural transformations of clusters |
| title | Surveying a potential energy surface by eigenvector-following - Applications to global optimisation and the structural transformations of clusters |
| title_full | Surveying a potential energy surface by eigenvector-following - Applications to global optimisation and the structural transformations of clusters |
| title_fullStr | Surveying a potential energy surface by eigenvector-following - Applications to global optimisation and the structural transformations of clusters |
| title_full_unstemmed | Surveying a potential energy surface by eigenvector-following - Applications to global optimisation and the structural transformations of clusters |
| title_short | Surveying a potential energy surface by eigenvector-following - Applications to global optimisation and the structural transformations of clusters |
| title_sort | surveying a potential energy surface by eigenvector following applications to global optimisation and the structural transformations of clusters |
| work_keys_str_mv | AT doyej surveyingapotentialenergysurfacebyeigenvectorfollowingapplicationstoglobaloptimisationandthestructuraltransformationsofclusters AT walesd surveyingapotentialenergysurfacebyeigenvectorfollowingapplicationstoglobaloptimisationandthestructuraltransformationsofclusters |