Thermodynamics of global optimization
Theoretical design of global optimization algorithms can profitably utilize recent statistical mechanical treatments of potential energy surfaces (PES's). Here we analyze a particular method to explain its success in locating global minima on surfaces with a multiple-funnel structure, where tra...
| Glavni autori: | , |
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| Format: | Journal article |
| Jezik: | English |
| Izdano: |
1998
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| _version_ | 1826286854260916224 |
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| author | Doye, J Wales, D |
| author_facet | Doye, J Wales, D |
| author_sort | Doye, J |
| collection | OXFORD |
| description | Theoretical design of global optimization algorithms can profitably utilize recent statistical mechanical treatments of potential energy surfaces (PES's). Here we analyze a particular method to explain its success in locating global minima on surfaces with a multiple-funnel structure, where trapping in local minima with different morphologies is expected. We find that a key factor in overcoming trapping is the transformation applied to the PES which broadens the thermodynamic transitions. The global minimum then has a significant probability of occupation at temperatures where the free energy barriers between funnels are surmountable. |
| first_indexed | 2024-03-07T01:49:53Z |
| format | Journal article |
| id | oxford-uuid:99b826d5-1bb6-47de-b224-dbadf8c1fd6f |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T01:49:53Z |
| publishDate | 1998 |
| record_format | dspace |
| spelling | oxford-uuid:99b826d5-1bb6-47de-b224-dbadf8c1fd6f2022-03-27T00:16:18ZThermodynamics of global optimizationJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:99b826d5-1bb6-47de-b224-dbadf8c1fd6fEnglishSymplectic Elements at Oxford1998Doye, JWales, DTheoretical design of global optimization algorithms can profitably utilize recent statistical mechanical treatments of potential energy surfaces (PES's). Here we analyze a particular method to explain its success in locating global minima on surfaces with a multiple-funnel structure, where trapping in local minima with different morphologies is expected. We find that a key factor in overcoming trapping is the transformation applied to the PES which broadens the thermodynamic transitions. The global minimum then has a significant probability of occupation at temperatures where the free energy barriers between funnels are surmountable. |
| spellingShingle | Doye, J Wales, D Thermodynamics of global optimization |
| title | Thermodynamics of global optimization |
| title_full | Thermodynamics of global optimization |
| title_fullStr | Thermodynamics of global optimization |
| title_full_unstemmed | Thermodynamics of global optimization |
| title_short | Thermodynamics of global optimization |
| title_sort | thermodynamics of global optimization |
| work_keys_str_mv | AT doyej thermodynamicsofglobaloptimization AT walesd thermodynamicsofglobaloptimization |