Generating inherent structures of liquids: Comparison of local minimization algorithms

Charusita Chakravarty, Pablo G. Debenedetti, Frank H. Stillinger

Research output: Contribution to journalArticle

13 Scopus citations

Abstract

The role of potential-energy landscape (PEL) in understanding the beahvior of inherent structures of liquids is discussed. The inherent structures present in PEL are defined as the local minima of the configurational potential energy U(x), where x is the 3N-dimensional position vector of the N-body system. Liquid whose particles interact through a pair-additive Lennard-Jones interaction, modified to ensure continuity of derivatives of all orders, is considered. Two different local minimization algorithms are used to compare the properties of the minima. If the relevant portions of the basins of local minima are smooth, both algorithms give identical results but on a rough landscape, the two algorithms may not quench to identical minima.

Original languageEnglish (US)
Article number206101
JournalJournal of Chemical Physics
Volume123
Issue number20
DOIs
StatePublished - Dec 9 2005

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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