Grand and Semigrand Canonical Basin-Hopping
We introduce grand and semigrand canonical global optimization approaches using basin-hopping with an acceptance criterion based on the local contribution of each potential energy minimum to the (semi)grand potential. The method is tested using local harmonic vibrational densities of states for ato...
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| Veröffentlicht in: | Journal of chemical theory and computation 2016-02, Vol.12 (2), p.902-909 |
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| container_title | Journal of chemical theory and computation |
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| creator | Calvo, F Schebarchov, D Wales, D. J |
| description | We introduce grand and semigrand canonical global optimization approaches using basin-hopping with an acceptance criterion based on the local contribution of each potential energy minimum to the (semi)grand potential. The method is tested using local harmonic vibrational densities of states for atomic clusters as a function of temperature and chemical potential. The predicted global minima switch from dissociated states to clusters for larger values of the chemical potential and lower temperatures, in agreement with the predictions of a model fitted to heat capacity data for selected clusters. Semigrand canonical optimization allows us to identify particularly stable compositions in multicomponent nanoalloys as a function of increasing temperature, whereas the grand canonical potential can produce a useful survey of favorable structures as a byproduct of the global optimization search. |
| doi_str_mv | 10.1021/acs.jctc.5b00962 |
| format | Article |
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Semigrand canonical optimization allows us to identify particularly stable compositions in multicomponent nanoalloys as a function of increasing temperature, whereas the grand canonical potential can produce a useful survey of favorable structures as a byproduct of the global optimization search.</description><subject>Algorithms</subject><subject>Alloys - chemistry</subject><subject>Chemical potential</subject><subject>Chemical Sciences</subject><subject>Clusters</subject><subject>Harmonics</subject><subject>Mathematical analysis</subject><subject>Mathematical models</subject><subject>Models, Molecular</subject><subject>Nanostructure</subject><subject>Nanostructures - chemistry</subject><subject>Optimization</subject><subject>or physical chemistry</subject><subject>Searching</subject><subject>Temperature</subject><subject>Theoretical and</subject><subject>Thermodynamics</subject><issn>1549-9618</issn><issn>1549-9626</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><sourceid>N~.</sourceid><sourceid>EIF</sourceid><recordid>eNqFkUFPAjEQhRujEUTvngxHjS5O2223ezFBomBC4kE9N0MpsGTp4nYh8d_bBSRqYjw0nbbfezPNI-ScQocCo7dofGduKtMRI4BUsgPSpCJOo1DKw31NVYOceD8H4Dxm_Jg0mJQyTThtkut-iW7crteLXWTTzamHrnCZwbx9jz5z0aBYLjM3PSVHE8y9PdvtLfL2-PDaG0TD5_5TrzuMUABUkRgxkNIkyqCVk9CdCaASEqoSQJumE85ZErNUjMSY8lgJAQqVEgxRIJWCt8jd1ne5Gi3s2FhXlZjrZZktsPzQBWb654vLZnparHWchAFUHAyutgazX7JBd6jrO2AQcwC6poG93DUri_eV9ZVeZN7YPEdni5XX9fiCyVTC_2giY86V4ElAYYuasvC-tJP9GBR0HZ0O0ek6Or2LLkguvv96L_jKKgA3W2AjLValCyH87fcJwcahbw</recordid><startdate>20160209</startdate><enddate>20160209</enddate><creator>Calvo, F</creator><creator>Schebarchov, D</creator><creator>Wales, D. 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| language | eng |
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| source | MEDLINE; ACS Publications |
| subjects | Algorithms Alloys - chemistry Chemical potential Chemical Sciences Clusters Harmonics Mathematical analysis Mathematical models Models, Molecular Nanostructure Nanostructures - chemistry Optimization or physical chemistry Searching Temperature Theoretical and Thermodynamics |
| title | Grand and Semigrand Canonical Basin-Hopping |
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