New software for finding transition states by probing accessible, or ergodic, regions

SM Woodley, AM Walker

Research output: Contribution to journalArticle (Academic Journal)

5 Citations (Scopus)

Abstract

An automated, iterative approach to finding the lowest energy, ionic diffusion paths through a periodic structure has been developed within our new code (written in FORTRAN 77 and named Bubble). The approach is quite general in that it can be applied to find, at a chosen temperature, the accessible (ergodic) regions of a hyper-surface, which is defined across a uniform grid [1]. We describe both our implementation within the Bubble code and its application to locating the approximate transition states for Mg interstitial diffusion in forsterite, which can then be refined using standard transition state searching [2].
Translated title of the contributionNew software for finding transition states by probing accessible, or ergodic, regions
Original languageEnglish
Pages (from-to)1229 - 1231
JournalMolecular Simulation
Volume33
DOIs
Publication statusPublished - 2007

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