Computationally efficient algorithm in cluster geometry optimization

Kanchan Sarkar, S. P. Bhattacharyya

Research output: Chapter in Book/Report/Conference proceedingConference contribution

4 Scopus citations

Abstract

A simple adaptive heuristic to optimize the geometries of clusters of charged particles or atoms and find the global minimum energy configurations has been proposed. The approach uses random mutations of one single configuration and accepts moves that decrease the energy. Mutation probability and mutation intensity are allowed to evolve adaptively.

Original languageEnglish (US)
Title of host publicationSolid State Physics - Proceedings of the 57th DAE Solid State Physics Symposium 2012
Pages162-163
Number of pages2
DOIs
StatePublished - Mar 15 2013
Event57th DAE Solid State Physics Symposium 2012 - Bombay, Mumbai, India
Duration: Dec 3 2012Dec 7 2012

Publication series

NameAIP Conference Proceedings
Volume1512
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

Other57th DAE Solid State Physics Symposium 2012
CountryIndia
CityBombay, Mumbai
Period12/3/1212/7/12

Keywords

  • Global optimization
  • crystal structure
  • geometry optimization
  • ionic cluster

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