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Article: Equivalent formulations and necessary optimality conditions for the lennard–jones problem
Title | Equivalent formulations and necessary optimality conditions for the lennard–jones problem |
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Authors | |
Keywords | Lennard–Jones problem L–Points Pattern Lennard–Jones code Extremal Lennard–Jones code Potential energy function Code partition algorithm Global optimization |
Issue Date | 2002 |
Citation | Journal of Global Optimization, 2002, v. 22, n. 1-4, p. 97-118 How to Cite? |
Abstract | © 2002Kluwer Academic Publishers. Printed in the Netherlands. The minimization of molecular potential energy functions is one of the most challenging, unsolved nonconvex global optimization problems and plays an important role in the determination of stable states of certain classes of molecular clusters and proteins. In this paper, some equivalent formulations and necessary optimality conditions for the minimization of the Lennard–Jones potential energy function are presented. A new strategy, the code partition algorithm, which is based on a bilevel optimization formulation, is proposed for searching for an extremal Lennard–Jones code. The convergence of the code partition algorithm is proved and some computational results are reported. |
Persistent Identifier | http://hdl.handle.net/10722/296035 |
ISSN | 2021 Impact Factor: 1.996 2020 SCImago Journal Rankings: 0.861 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Huang, Hong–Xuan | - |
dc.contributor.author | Pardalos, Panos M. | - |
dc.contributor.author | Shen, Zuo–Jun | - |
dc.date.accessioned | 2021-02-11T04:52:41Z | - |
dc.date.available | 2021-02-11T04:52:41Z | - |
dc.date.issued | 2002 | - |
dc.identifier.citation | Journal of Global Optimization, 2002, v. 22, n. 1-4, p. 97-118 | - |
dc.identifier.issn | 0925-5001 | - |
dc.identifier.uri | http://hdl.handle.net/10722/296035 | - |
dc.description.abstract | © 2002Kluwer Academic Publishers. Printed in the Netherlands. The minimization of molecular potential energy functions is one of the most challenging, unsolved nonconvex global optimization problems and plays an important role in the determination of stable states of certain classes of molecular clusters and proteins. In this paper, some equivalent formulations and necessary optimality conditions for the minimization of the Lennard–Jones potential energy function are presented. A new strategy, the code partition algorithm, which is based on a bilevel optimization formulation, is proposed for searching for an extremal Lennard–Jones code. The convergence of the code partition algorithm is proved and some computational results are reported. | - |
dc.language | eng | - |
dc.relation.ispartof | Journal of Global Optimization | - |
dc.subject | Lennard–Jones problem | - |
dc.subject | L–Points Pattern Lennard–Jones code | - |
dc.subject | Extremal Lennard–Jones code | - |
dc.subject | Potential energy function | - |
dc.subject | Code partition algorithm | - |
dc.subject | Global optimization | - |
dc.title | Equivalent formulations and necessary optimality conditions for the lennard–jones problem | - |
dc.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1023/a:1013894710280 | - |
dc.identifier.scopus | eid_2-s2.0-31244435671 | - |
dc.identifier.volume | 22 | - |
dc.identifier.issue | 1-4 | - |
dc.identifier.spage | 97 | - |
dc.identifier.epage | 118 | - |
dc.identifier.eissn | 1573-2916 | - |
dc.identifier.isi | WOS:000173468400007 | - |
dc.identifier.issnl | 0925-5001 | - |