Split-step eigenvector-following technique for exploring enthalpy landscapes at absolute zero

John C. Mauro, Roger J. Loucks, Jitendra Balakrishnan

Research output: Contribution to journalArticle

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Abstract

The mapping of enthalpy landscapes is complicated by the coupling of particle position and volume coordinates. To address this issue, we have developed a new split-step eigenvector-following technique for locating minima and transition points in an enthalpy landscape at absolute zero. Each iteration is split into two steps in order to independently vary system volume and relative atomic coordinates. A separate Lagrange multiplier is used for each eigendirection in order to provide maximum flexibility in determining step sizes. This technique will be useful for mapping the enthalpy landscapes of bulk systems such as supercooled liquids and glasses.

Original languageEnglish (US)
Pages (from-to)5005-5011
Number of pages7
JournalJournal of Physical Chemistry B
Volume110
Issue number10
DOIs
StatePublished - Mar 16 2006

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All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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